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 CDB005682 (Propylmethoxyphenol isomer)
14123548 -OEChem-12282221373D 26 26 0 0 0 0 0 0 0999 V2000 -0.0799 -1.7721 -0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -1.1326 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 0.1910 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 0.5118 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 0.3227 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -0.4857 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 1.8265 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 0.0277 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -0.1683 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 2.1438 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 1.1465 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -2.6115 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.8674 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -0.8118 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -0.3646 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 1.3360 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 2.6141 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 0.7226 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -0.9920 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 0.1286 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 3.1676 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 1.4005 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -2.9721 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -2.0917 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -3.4726 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 -1.9700 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14123548 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 8 2 3 7 6 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 10 -0.15 11 -0.15 12 0.28 17 0.15 2 -0.53 21 0.15 22 0.15 26 0.45 3 0.14 4 -0.14 6 0.08 7 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 1 8 hydrophobe 6 4 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00D7821C00000001 > <PUBCHEM_MMFF94_ENERGY> 34.9007 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18340477967397554173 11206711 2 18338784676551896245 12423570 1 10798442995220701993 12524768 44 17838323434764594849 12716758 59 18411418436310426928 13024252 1 12396300386889446709 14614273 12 18116429250192185069 14993402 34 18040714783664646516 15775835 57 18338521811652686952 16945 1 18271796870421044649 193761 8 17979351954636061961 20645476 183 17894910745723342486 21040471 1 18054217735636538497 23402539 116 18412818093153586772 23552423 10 18047749291434145667 23559900 14 18201716207770926760 241688 4 18271235140428096745 2748010 2 17762328523936770371 43471831 8 18335415708405227786 5084963 1 18131067173041257697 528862 383 17831301592721756593 53812653 8 18335700520549856650 57177213 63 18191024504081566113 9709674 26 18343029882921437118 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 4.46 2.33 0.84 4.61 0.96 -0.04 -0.67 1.3 -1.15 -0.6 0.08 0.14 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 477.715 > <PUBCHEM_SHAPE_VOLUME> 138 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005682 (Propylmethoxyphenol isomer)
