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 CDB000758 (Iso-cannabispiradienone)
101802953 -OEChem-12282220253D 32 34 0 0 0 0 0 0 0999 V2000 0.0962 -2.0193 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -0.5660 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 -0.8862 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 0.8909 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 2.3645 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 0.3291 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 2.7008 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 1.3569 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 0.8379 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 0.2395 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -1.0018 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 1.0769 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 0.2697 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -0.3329 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -1.2915 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -0.2596 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -0.3596 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -3.3494 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 3.0772 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.4682 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 3.0713 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 3.4308 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 1.2897 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 0.2302 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 1.8774 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 0.2565 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -0.7907 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -2.3047 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -1.5326 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -4.0294 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -3.5633 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -3.5545 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101802953 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 -0.29 11 0.08 12 -0.15 13 -0.14 14 -0.14 15 -0.15 16 0.08 17 0.54 18 0.28 2 -0.53 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 0.42 6 -0.14 7 0.14 8 -0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 acceptor 5 4 5 6 7 8 rings 6 4 9 10 13 14 17 rings 6 6 8 11 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 061163C900000001 > <PUBCHEM_MMFF94_ENERGY> 55.4343 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.531 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410572920316248302 11132069 177 18201146702958998394 11471102 22 18335427867267316401 11680986 33 18122342651543857440 12011746 2 18335989726394048374 12236239 1 17846779633113201437 13140716 1 18194393623042875970 13172582 1 18412261761491534620 14178342 30 18125154936100262032 14251717 144 18410576214550792107 14787075 74 17488172888721231080 14790565 3 18338529611430003764 15207287 21 17967255303653496859 15209289 33 18202285792773795146 15309172 13 18411699889543321066 16945 1 18338510958207117460 193761 8 17762615088665881252 19591789 44 18339927013567930470 200 152 18272641347143783941 20028762 73 18057887033683269527 20645477 70 18262232326651358879 20739085 24 18263381272672918416 21061003 4 18409729556121888077 22112679 90 17131263696816482877 22445834 79 18201723920798967417 23184049 59 18411701027583034504 2334 1 17977662340366746846 23388829 49 18341895168945020217 23402539 116 18271795822696775542 23419403 2 15663858531786321746 23493267 7 17386274398755336692 23559900 14 17974838481206159530 23728640 28 16029288724739263379 2748010 2 18265882580448621580 3286 77 18261113027808628357 34934 24 18194402186886280969 568465 68 18263380186161548939 589210 1 17690280413339560798 77492 1 17846501477993483149 81228 2 15750067734080684226 8272917 22 18340498815675139441 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.99 2.67 1 0.38 0.83 0.01 1.51 0.96 -1.05 -0.23 0.79 -0.12 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 778.927 > <PUBCHEM_SHAPE_VOLUME> 191.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB000758 (Iso-cannabispiradienone)
