Toggle navigation
Cannabis Database
Browse
Compounds
Protein Targets
Cannabis Cultivars
Pathways
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About Cannabis Compound Database
Statistics
FAIR Compliance
API Information
Wishart Research Group
Contact Us
Search
Showing structure for CDB000767 (Cannabisin B)
71448963 -OEChem-12282220263D 76 80 0 1 0 0 0 0 0999 V2000 1.0135 -3.3012 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -1.6527 3.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 -1.2059 -1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -1.3416 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 4.1612 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 4.8523 -2.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6667 -0.9256 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 4.6425 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -2.6243 -1.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 0.6487 2.7193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -0.5781 -0.9266 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7913 -0.9687 0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3177 -0.8092 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -0.8082 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 0.8655 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -0.8852 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -0.7640 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -2.4236 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 -0.9201 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -0.6668 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.0591 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 1.8592 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.2124 -2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 -1.1010 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -1.1688 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -3.9333 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 3.1998 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 2.5529 -2.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 3.5466 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 1.0445 3.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 -4.3710 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.0834 3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -3.4521 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 2.0325 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 -2.3604 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -3.6945 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 3.3648 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 1.5773 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -1.5113 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -2.8456 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 -1.7540 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 4.2419 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 2.4543 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 3.7866 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -1.2044 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -0.3817 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -0.6485 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -0.8604 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 -1.1123 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 1.6274 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 0.4500 -3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -1.8237 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 -4.6592 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 -3.8874 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 1.3850 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 2.8092 -4.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.0335 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3459 4.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 -4.4276 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -5.3896 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 0.0773 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 1.3690 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -1.1355 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 -1.3649 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 3.7376 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 4.9014 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -2.1613 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 -4.5407 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 3.7315 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 0.5424 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -0.6657 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1846 -3.0453 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 5.2787 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 2.0868 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2226 -1.2419 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 4.1607 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 2 0 0 0 0 3 24 1 0 0 0 0 3 63 1 0 0 0 0 4 25 1 0 0 0 0 4 64 1 0 0 0 0 5 27 1 0 0 0 0 5 65 1 0 0 0 0 6 29 1 0 0 0 0 6 66 1 0 0 0 0 7 41 1 0 0 0 0 7 75 1 0 0 0 0 8 44 1 0 0 0 0 8 76 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 52 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 67 1 0 0 0 0 36 40 2 0 0 0 0 36 68 1 0 0 0 0 37 42 1 0 0 0 0 37 69 1 0 0 0 0 38 43 2 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 42 44 2 0 0 0 0 42 73 1 0 0 0 0 43 44 1 0 0 0 0 43 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71448963 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 86 107 192 180 174 59 151 95 178 197 32 55 200 190 176 133 41 183 156 23 127 105 158 76 53 117 136 68 81 26 177 163 135 75 10 188 157 70 173 181 40 150 54 43 154 57 29 199 187 33 58 112 167 148 172 125 49 166 27 155 169 110 17 182 64 137 2 92 144 46 121 130 118 179 63 193 120 93 52 201 194 99 85 142 36 104 147 106 65 134 44 90 138 189 111 88 122 171 196 186 18 34 97 198 94 101 164 79 67 114 170 202 168 185 108 37 14 73 78 116 162 84 51 28 96 31 184 109 123 83 160 152 119 42 103 77 143 195 132 100 21 153 50 4 165 146 60 25 102 20 126 66 175 74 3 8 91 140 139 39 131 87 113 82 45 141 30 80 145 69 12 22 38 11 56 124 149 71 19 115 7 128 161 6 9 159 24 48 191 89 13 61 98 5 62 35 129 15 47 16 72 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 66 1 -0.57 10 -0.73 11 0.29 12 0.2 13 -0.14 14 -0.12 15 -0.14 16 0.03 17 -0.18 18 0.57 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.3 27 0.08 28 -0.15 29 0.08 3 -0.53 30 0.3 31 0.14 32 0.14 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 0.08 42 -0.15 43 -0.15 44 0.08 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.37 55 0.37 56 0.15 6 -0.53 63 0.45 64 0.45 65 0.45 66 0.45 67 0.15 68 0.15 69 0.15 7 -0.53 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.45 76 0.45 8 -0.53 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 11 12 13 14 16 17 rings 6 13 16 19 21 24 25 rings 6 15 22 23 27 28 29 rings 6 33 35 36 39 40 41 rings 6 34 37 38 42 43 44 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 998 > <PUBCHEM_CONFORMER_ID> 0442398300000001 > <PUBCHEM_MMFF94_ENERGY> 106.4076 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.162 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 16516504656298544927 10815517 723 18411984645832971615 11434127 23 17274252825945164232 11828532 37 17772180067330590559 12977781 61 15911669851453043606 14068700 675 18339911710187777519 14117953 113 18341324536160153479 15001296 14 17971740323853926583 15420108 30 18122908620558828226 18365409 1 18130510721953805177 20764821 26 18269539668397954623 2132832 1 18338800116658436700 25223398 141 18342735183138691275 3388396 114 18046927140310679349 3493558 16 18125702733583233648 4066623 53 18129651045541856415 508180 173 17676195888272839927 > <PUBCHEM_SHAPE_MULTIPOLES> 848.58 11.82 6.67 3.16 6.06 4.24 1.49 -9.06 -2.62 -7.35 -3.33 -0.24 1.81 -4.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1861.474 > <PUBCHEM_SHAPE_VOLUME> 454.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB000767 (Cannabisin B)
