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 CDB005852 (Methylstyrene diol)
15011963 -OEChem-12282221563D 21 21 0 0 0 0 0 0 0999 V2000 1.7001 1.8123 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 0.1910 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -0.2525 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -0.5171 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 -0.0865 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 -0.1647 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -1.9775 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 0.1674 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 0.0892 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 0.2552 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 0.4832 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -0.1524 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -0.2920 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -2.5035 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -2.1188 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -2.4598 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 0.2967 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 0.1575 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 0.4529 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 2.3389 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 1.0382 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15011963 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.53 10 -0.15 11 0.15 12 0.15 13 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.45 21 0.45 3 0.03 4 -0.17 5 -0.15 6 -0.15 7 0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 1 7 hydrophobe 3 1 2 11 anion 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00E5107B00000001 > <PUBCHEM_MMFF94_ENERGY> 29.6649 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.409 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16588029043258253421 11031198 65 18334864904650448422 12326174 3 18336543794576972458 12423570 1 7967061199262605275 124424 183 17458892774162410176 12932764 1 17894914018435720179 13839132 238 17096355151373643213 15219456 202 17749670697080577114 15310529 11 18272649013665551995 15775835 57 17489312966362518825 16945 1 18411138030321539428 20201158 50 18040714744772505203 20645464 45 17530964670283152163 20645476 183 17704066296545444983 20871998 184 16733561510380800603 23402539 116 16950833800096469895 23552423 10 16916235347134870431 29004967 10 18334017159483814515 369184 2 18113615694652365563 5084963 1 18059568126551910580 77492 1 17704069564609537126 8030462 33 17346307185687874215 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 4.47 1.26 1.16 0.6 0.17 0 -0.63 -0.03 1.11 0.01 -0.89 0.02 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 444.103 > <PUBCHEM_SHAPE_VOLUME> 122.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005852 (Methylstyrene diol)