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Showing structure for CDB000416 (Delta-9-tetrahydrocannabiorcol)
22805649 -OEChem-12282220053D 41 43 0 1 0 0 0 0 0999 V2000 0.7468 -2.0211 0.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 2.6735 -0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -0.8932 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8031 0.3390 -0.4765 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6110 -2.1692 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -0.9551 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 0.3704 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 0.2813 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 1.5864 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 1.5647 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -3.4674 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 -2.3662 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -0.8019 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 1.5289 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 -0.7898 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 2.8215 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 1.5361 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 0.3789 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 0.3832 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -0.7455 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 0.2429 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -1.8461 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -1.0086 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 0.1279 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 0.3709 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 2.5656 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -4.3044 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -3.3658 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -3.7346 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -3.2957 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -2.4464 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -1.5891 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -1.7051 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 2.9346 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 3.7171 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 2.7857 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 2.4381 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 3.3468 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 0.1344 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 1.3644 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -0.3435 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22805649 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.28 13 0.08 14 0.08 15 -0.15 16 0.14 17 -0.15 18 -0.14 19 0.14 2 -0.53 26 0.15 33 0.15 37 0.15 38 0.45 4 0.28 5 0.28 7 -0.14 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 3 5 11 12 hydrophobe 6 1 3 4 5 7 13 rings 6 3 4 6 8 9 10 rings 6 7 13 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 9 > <PUBCHEM_CONFORMER_ID> 015BFC9100000001 > <PUBCHEM_MMFF94_ENERGY> 61.5994 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.493 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 17975986366454439897 10411042 1 17690279730503882818 10465860 228 17911247122133073441 10493431 412 18411136900856326384 10948715 1 18271242720670723635 10967382 1 18409166601677969767 1100329 8 18193275415311716467 11132069 177 18335983069105224608 12251169 10 18334858341708376272 12390115 104 18272104763620481816 12553582 1 17187288409497697366 13140716 1 18049162468765930979 13380535 76 18412263934660759335 13544592 145 18129955473003216662 13583140 156 17167573899950015601 138480 1 17401768519362010659 14178342 30 18266747887520361145 14790565 3 18336276635000825964 15042514 8 18266181827979163819 15196674 1 18338234864660567120 15209294 21 18271522018210064672 15309172 13 18408604729998879081 15420108 30 17982716498908925803 15442244 35 18263923401120065800 15906896 17 18270959154256306991 16945 1 18336557117280467103 17804303 29 18340207487795785296 1813 80 17095520644420030118 19591789 44 18049443643585521518 20157964 124 17978227159296450541 20510252 161 18272655666396028481 20739085 24 17902247623686252088 21041028 32 17903924696498277147 21267235 1 18336272322473306810 21501502 16 18046909556966951636 21524375 3 18342457036830284131 21731228 192 18341339911488737065 23184049 59 18335984155895376864 2334 1 18337388244949483767 23402539 116 18271235140565298879 23463225 33 18333448716504715304 23558518 356 18044940322988594128 23559900 14 18272652351593859616 23728640 28 18341327902634038002 2748010 2 18265052418635140846 3091708 16 9052230303555614371 335352 9 18408320012263831510 350125 39 18409732893543748033 352729 6 18266749154408937391 474 4 18267022744073742449 5104073 3 18337390435467156248 54173680 148 18120655987537467754 5706482 22 18413669127922355371 58807428 26 18264487295502030115 633830 44 18057885736370238293 69090 78 18341889722873546478 6992083 37 18187646946111069388 7064713 232 18341040818588294696 7364860 26 17911805669670753903 7471813 234 17479998131517201846 7832392 63 18337669819253676720 81228 2 18050829307024011953 84936 31 16484432864131256822 90525 40 18411980264850051127 9709674 26 18343024440786351318 9862522 239 18190722168512392236 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 6.44 3.41 0.9 3.51 1.18 0.21 -3.64 -1.8 -2.24 0.14 -0.02 0.21 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 816.979 > <PUBCHEM_SHAPE_VOLUME> 208.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000416 (Delta-9-tetrahydrocannabiorcol)