Showing NP-Card for 7,7',8,8'-Tetrahydro-beta,beta-carotene (NP0065931) (2025)

Record InformationVersion2.0Created at2022-04-28 10:06:45 UTCUpdated at2022-04-28 10:06:45 UTC NP-MRD IDNP0065931Secondary Accession NumbersNoneNatural Product IdentificationCommon Name7,7',8,8'-Tetrahydro-beta,beta-caroteneDescription7,7',8,8'-Tetrahydro-beta,beta-carotene, also known as H-carotene, belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, 7,7',8,8'-tetrahydro-beta,beta-carotene is considered to be an isoprenoid lipid molecule. 7,7',8,8'-Tetrahydro-beta,beta-carotene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 7,7',8,8'-Tetrahydro-beta,beta-carotene has been detected, but not quantified in, citrus. 7,7',8,8'-Tetrahydro-beta,beta-carotene is found in a Citrus-Poncirus-Fortunella hybrid, Citrus cavaleriei, Citrus-Poncirus-Fortunella hybrid, Silurus asotus , Silurus biwaensis , Silurus lithophilus and Sinton citrangequat. This could make 7,7',8,8'-tetrahydro-beta,beta-carotene a potential biomarker for the consumption of these foods.Structure

MOL3D MOLSDFPDBSMILESInChI

MOL for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

 Mrv0541 02241209172D 40 41 0 0 0 0 999 V2000 -6.7904 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5065 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2212 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2212 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5065 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9197 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0933 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 30 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 38 1 0 0 0 0M END

Download

3D MOL for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

 RDKit 3D100101 0 0 0 0 0 0 0 0999 V2000 8.4751 -2.8413 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 -2.0915 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6902 -0.8139 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3719 -0.0546 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5316 1.1230 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 1.7077 -1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 2.3866 -2.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1919 1.2944 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 1.4005 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 0.9869 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 1.0525 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 1.7207 -2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 0.6818 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 0.4626 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 0.5159 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 0.1749 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 0.3724 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 1.4862 2.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 0.6125 2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 0.6455 2.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2573 0.7145 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 0.9805 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1711 1.4044 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3176 0.6096 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0069 -0.2645 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2244 -0.6448 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3985 -0.0735 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6007 0.9316 2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4328 -0.2481 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4883 -0.0003 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7788 -1.3642 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2019 -1.7508 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0951 -2.8745 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8655 -2.3703 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9006 -0.1107 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4999 0.8626 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6382 0.5666 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0234 -1.1089 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1874 -2.0240 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0013 -2.9188 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 -2.2444 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -3.3346 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7852 -3.6367 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 0.2397 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -0.6735 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0812 1.9243 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0538 0.8184 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 2.8937 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 1.6774 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 3.1793 -3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 0.7816 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 1.8526 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 0.6221 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 2.8088 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 1.3718 -3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 1.9036 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 0.3684 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 0.2813 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 0.7847 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -0.5764 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 0.7755 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 2.0136 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 2.0400 3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 0.7216 3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 0.2026 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8701 0.3592 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 1.7733 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 2.4451 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 0.7257 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3529 0.2056 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8455 1.5798 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4216 -1.1112 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3751 0.3064 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6911 1.1869 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3576 0.4581 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0212 1.8373 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8392 -1.1861 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0717 0.6092 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0450 0.1629 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7311 0.7371 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5781 -2.0029 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9991 -1.2522 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5282 -3.3767 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8567 -2.4918 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4279 -3.5646 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9705 -3.5099 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5481 -2.1660 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0603 -2.0114 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3036 1.9171 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 0.5281 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6560 0.8266 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4381 1.2998 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7343 -0.2297 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6223 1.0168 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9197 -1.6042 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9706 -0.4615 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1443 -2.5270 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2378 -1.3129 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9352 -3.4238 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 -3.6780 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 2 0 2 1 1 0 2 40 1 0 40 39 1 0 39 38 1 0 38 35 1 0 35 36 1 0 35 37 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 35 3 1 0 32 26 1 0 7 48 1 0 7 49 1 0 7 50 1 0 5 46 1 0 5 47 1 0 4 44 1 0 4 45 1 0 1 41 1 0 1 42 1 0 1 43 1 0 40 99 1 0 40100 1 0 39 97 1 0 39 98 1 0 38 95 1 0 38 96 1 0 36 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 37 94 1 0 8 51 1 0 9 52 1 0 10 53 1 0 12 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 14 58 1 0 15 59 1 0 16 60 1 0 18 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 20 65 1 0 21 66 1 0 23 67 1 0 23 68 1 0 23 69 1 0 24 70 1 0 24 71 1 0 25 72 1 0 25 73 1 0 28 74 1 0 28 75 1 0 28 76 1 0 29 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 31 81 1 0 31 82 1 0 33 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 34 88 1 0M END

Download

3D SDF for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

 Mrv0541 02241209172D 40 41 0 0 0 0 999 V2000 -6.7904 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5065 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2212 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2212 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5065 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9197 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0933 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 30 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 38 1 0 0 0 0M END> <DATABASE_ID>NP0065931> <DATABASE_NAME>NP-MRD> <SMILES>C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C> <INCHI_IDENTIFIER>InChI=1S/C40H60/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+> <INCHI_KEY>WLDANTZNLIHXEE-ZKUOVEGJSA-N> <FORMULA>C40H60> <MOLECULAR_WEIGHT>540.9044> <EXACT_MASS>540.46950192> <JCHEM_ACCEPTOR_COUNT>0> <JCHEM_AVERAGE_POLARIZABILITY>72.65237470628628> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>0> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-ene> <ALOGPS_LOGP>9.96> <JCHEM_LOGP>11.847924413333333> <ALOGPS_LOGS>-6.21> <JCHEM_MDDR_LIKE_RULE>0> <JCHEM_NUMBER_OF_RINGS>2> <JCHEM_PHYSIOLOGICAL_CHARGE>0> <JCHEM_POLAR_SURFACE_AREA>0> <JCHEM_REFRACTIVITY>189.37860000000012> <JCHEM_ROTATABLE_BOND_COUNT>12> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>3.34e-04 g/l> <JCHEM_TRADITIONAL_IUPAC>1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-ene> <JCHEM_VEBER_RULE>0$$$$

Download

3D-SDF for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

Download

PDB for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

HEADER PROTEIN 24-FEB-12 NONETITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -12.675 -0.386 0.000 0.00 0.00 C+0HETATM 2 C UNK 0 -11.341 0.383 0.000 0.00 0.00 C+0HETATM 3 C UNK 0 -10.007 -0.386 0.000 0.00 0.00 C+0HETATM 4 C UNK 0 -8.672 0.383 0.000 0.00 0.00 C+0HETATM 5 C UNK 0 -7.338 -0.386 0.000 0.00 0.00 C+0HETATM 6 C UNK 0 -6.004 0.383 0.000 0.00 0.00 C+0HETATM 7 C UNK 0 -4.670 -0.386 0.000 0.00 0.00 C+0HETATM 8 C UNK 0 -3.336 0.383 0.000 0.00 0.00 C+0HETATM 9 C UNK 0 -2.001 -0.386 0.000 0.00 0.00 C+0HETATM 10 C UNK 0 -0.667 0.383 0.000 0.00 0.00 C+0HETATM 11 C UNK 0 0.667 -0.386 0.000 0.00 0.00 C+0HETATM 12 C UNK 0 2.001 0.383 0.000 0.00 0.00 C+0HETATM 13 C UNK 0 3.336 -0.386 0.000 0.00 0.00 C+0HETATM 14 C UNK 0 4.670 0.383 0.000 0.00 0.00 C+0HETATM 15 C UNK 0 6.004 -0.386 0.000 0.00 0.00 C+0HETATM 16 C UNK 0 7.338 0.383 0.000 0.00 0.00 C+0HETATM 17 C UNK 0 8.672 -0.386 0.000 0.00 0.00 C+0HETATM 18 C UNK 0 10.007 0.383 0.000 0.00 0.00 C+0HETATM 19 C UNK 0 11.341 -0.386 0.000 0.00 0.00 C+0HETATM 20 C UNK 0 12.675 0.383 0.000 0.00 0.00 C+0HETATM 21 C UNK 0 -14.012 0.383 0.000 0.00 0.00 C+0HETATM 22 C UNK 0 -15.346 -0.386 0.000 0.00 0.00 C+0HETATM 23 C UNK 0 -15.346 -1.928 0.000 0.00 0.00 C+0HETATM 24 C UNK 0 -14.012 -2.699 0.000 0.00 0.00 C+0HETATM 25 C UNK 0 -12.675 -1.928 0.000 0.00 0.00 C+0HETATM 26 C UNK 0 14.007 -0.386 0.000 0.00 0.00 C+0HETATM 27 C UNK 0 15.346 0.383 0.000 0.00 0.00 C+0HETATM 28 C UNK 0 15.346 1.925 0.000 0.00 0.00 C+0HETATM 29 C UNK 0 14.007 2.699 0.000 0.00 0.00 C+0HETATM 30 C UNK 0 12.675 1.925 0.000 0.00 0.00 C+0HETATM 31 C UNK 0 -14.783 1.720 0.000 0.00 0.00 C+0HETATM 32 C UNK 0 -13.241 1.720 0.000 0.00 0.00 C+0HETATM 33 C UNK 0 -11.341 -2.699 0.000 0.00 0.00 C+0HETATM 34 C UNK 0 -8.672 1.925 0.000 0.00 0.00 C+0HETATM 35 C UNK 0 -3.336 1.925 0.000 0.00 0.00 C+0HETATM 36 C UNK 0 3.336 -1.928 0.000 0.00 0.00 C+0HETATM 37 C UNK 0 8.672 -1.928 0.000 0.00 0.00 C+0HETATM 38 C UNK 0 11.341 2.699 0.000 0.00 0.00 C+0HETATM 39 C UNK 0 13.236 -1.733 0.000 0.00 0.00 C+0HETATM 40 C UNK 0 14.778 -1.733 0.000 0.00 0.00 C+0CONECT 1 2 21 25 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 34 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 35 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 36 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 37 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 26 30 CONECT 21 1 22 31 32 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 1 24 33 CONECT 26 20 27 39 40 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 20 29 38 CONECT 31 21 CONECT 32 21 CONECT 33 25 CONECT 34 4 CONECT 35 8 CONECT 36 13 CONECT 37 17 CONECT 38 30 CONECT 39 26 CONECT 40 26 MASTER 0 0 0 0 0 0 0 0 40 0 82 0END

Download

3D PDB for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

Download

SMILES for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C

Download

INCHI for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

InChI=1S/C40H60/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+

Download

Structure for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

Download

3D Structure for NP0065931 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

View in JSmol

Synonyms

Value	Source
7,7',8,8'-Tetrahydro-b,b-carotene	Generator
7,7',8,8'-Tetrahydro-β,β-carotene	Generator
H-Carotene	HMDB
Tetrahydro-b-carotene/ eta-carotene	Generator
Tetrahydro-β-carotene/ η-carotene	Generator

Chemical FormulaC₄₀H₆₀Average Mass540.9044 DaMonoisotopic Mass540.46950 DaIUPAC Name1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-eneTraditional Name1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-eneCAS Registry NumberNot AvailableSMILES

C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H60/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+

InChI KeyWLDANTZNLIHXEE-ZKUOVEGJSA-NExperimental SpectraNot AvailablePredicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift SubmissionsNot AvailableSpeciesSpecies of Origin

Species Name	Source	Reference
a Citrus-Poncirus-Fortunella hybrid	-	KNApSAcK
Citrus ichangensis	LOTUS Database	35616633
Citrus-Poncirus-Fortunella hybrid	-	KNApSAcK
Silurus asotus	Animalia	KNApSAcK
Silurus biwaensis	Animalia	KNApSAcK
Silurus lithophilus	Animalia	KNApSAcK
Sinton citrangequat	-	KNApSAcK

Chemical TaxonomyDescription Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.KingdomOrganic compounds Super ClassLipids and lipid-like molecules ClassPrenol lipids Sub ClassTetraterpenoids Direct ParentCarotenes Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular FrameworkAliphatic homomonocyclic compoundsExternal Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070133 )

Physical PropertiesStateNot AvailableExperimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.96	ALOGPS
logP	11.85	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	189.38 m³·mol⁻¹	ChemAxon
Polarizability	72.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon