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Showing structure for CDB000346 (Xanthophyll)
16061195 -OEChem-10181913053D 98 99 0 1 0 0 0 0 0999 V2000 14.1573 -2.5513 -0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8786 -3.3837 -0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3280 -0.1276 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4701 0.3900 0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0419 -1.4360 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9271 -1.2708 -0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2517 0.3929 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7749 -1.3695 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3692 0.9461 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4622 -0.3973 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2592 -1.7771 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3476 -0.3666 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5681 -2.1922 -0.4874 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2114 -0.5375 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1900 -0.3823 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1940 -1.0821 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8741 -0.3929 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9130 -2.6374 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7671 -0.5637 2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7483 1.3045 -2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9700 0.1695 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9065 0.0636 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4177 0.4531 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -0.5081 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5796 1.2924 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7132 -1.9837 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2770 1.9127 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 0.2207 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3473 3.3685 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 1.2891 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 -0.2375 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7606 1.8431 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.5738 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 0.1512 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 1.2182 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 1.7710 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 -1.3005 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 0.9431 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 1.0034 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 3.2253 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 0.5552 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 1.4108 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2176 1.4365 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3048 -2.2310 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6609 -1.8113 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9041 -0.8680 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8719 1.8530 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0177 0.5805 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0155 1.2442 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8812 0.4899 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7635 -1.2265 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0876 -0.6652 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5296 -2.5937 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9164 -0.9327 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8822 -0.3166 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6389 -2.4099 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2937 -1.4384 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9762 -0.3121 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1704 -1.5010 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9273 -2.3976 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7441 -3.1780 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3887 -3.3288 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3124 0.3815 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7497 -0.3229 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2395 -1.1334 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7412 1.0136 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3900 1.2823 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7169 2.3386 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5635 -3.1137 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1680 -0.5467 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9178 1.2324 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7947 0.0405 -3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8130 1.4703 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3327 0.4692 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1554 -3.6280 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 1.9516 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 -2.5326 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -2.4408 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 -2.1621 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 1.2823 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2386 3.9987 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3089 3.6146 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5875 3.6526 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 0.2329 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -1.2838 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 2.9029 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 1.6233 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 0.1569 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -1.5166 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -1.6459 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 -1.9468 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 1.9889 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 -0.0441 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 3.3784 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 3.6327 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 3.8402 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -0.4713 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 2.4453 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 69 1 0 0 0 0 2 13 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 13 16 1 0 0 0 0 13 56 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 23 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 24 1 0 0 0 0 21 71 1 0 0 0 0 22 25 2 0 0 0 0 22 70 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 35 2 0 0 0 0 32 86 1 0 0 0 0 33 34 1 0 0 0 0 33 87 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 35 88 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 41 1 0 0 0 0 38 92 1 0 0 0 0 39 42 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16061195 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 133 95 131 9 65 28 15 12 139 90 44 101 112 102 21 99 20 77 27 36 107 8 59 18 76 14 33 55 113 62 23 123 47 106 13 66 100 5 137 120 115 39 128 35 45 6 7 37 19 116 43 97 22 11 86 31 41 10 127 119 111 141 142 52 24 109 136 98 87 94 48 71 25 79 67 125 17 50 91 40 60 93 114 73 124 144 126 30 84 42 92 3 56 122 2 16 54 32 88 74 58 57 49 110 134 70 4 82 75 117 38 138 104 135 64 118 105 46 143 130 83 78 129 72 103 80 132 1 69 34 51 53 96 81 140 61 29 85 108 63 68 89 26 121 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.68 12 -0.29 13 0.28 14 -0.14 15 -0.29 16 0.14 17 -0.28 2 -0.68 20 0.14 21 -0.15 22 -0.15 23 0.14 24 -0.14 25 -0.15 26 0.14 27 -0.14 28 -0.15 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.14 37 0.14 38 -0.15 39 -0.15 4 0.28 40 0.14 41 -0.15 42 -0.15 55 0.15 57 0.15 6 0.42 69 0.4 7 -0.28 70 0.15 71 0.15 75 0.4 76 0.15 8 0.14 80 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 92 0.15 93 0.15 97 0.15 98 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 29 hydrophobe 1 37 hydrophobe 1 40 hydrophobe 3 3 9 10 hydrophobe 3 8 18 19 hydrophobe 6 3 4 5 6 7 12 rings 6 8 11 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 9 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00F5130B00000085 > <PUBCHEM_MMFF94_ENERGY> 110.6353 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.899 > <PUBCHEM_SHAPE_FINGERPRINT> 12013929 2 11458430133094013740 12013929 94 18342458119294054537 12559415 86 11671788169767281080 15247644 1 18334857182927614826 21026386 114 17458338621120391283 21026386 80 12901534738504087777 22082594 50 17824256005805514229 23528940 14 18059854005489981727 24893992 56 18412824686967778640 3092352 35 18409167689618251926 59584819 82 17917424386204615727 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 94.22 2.69 1.64 45.57 0.03 0.22 -50.81 -2.86 -8.93 0.15 0.56 -0.27 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1729.941 > <PUBCHEM_SHAPE_VOLUME> 495.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000346 (Xanthophyll)