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 CDB006349 (trans-2-Pinanol)
220076 -OEChem-12292200363D 29 30 0 1 0 0 0 0 0999 V2000 -1.6422 -1.6927 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -0.3527 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -0.2214 -0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0219 1.1590 0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5272 1.2328 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -0.3106 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1165 1.4423 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 0.3045 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -0.6060 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -1.2980 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.3428 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.8446 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 1.7672 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 1.9961 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 1.3671 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 2.3970 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 1.5426 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -0.4620 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 0.6964 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.0285 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.3854 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -1.6593 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -1.7769 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -0.8042 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -2.1242 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 1.4282 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -0.0618 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 0.1321 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -2.0845 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 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 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 220076 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 29 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 2 9 10 hydrophobe 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00035BAC00000001 > <PUBCHEM_MMFF94_ENERGY> 49.4005 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 17551813420700906280 12423570 1 13644859199639386376 13024252 1 15503530069912069942 137420 1 8856959318768185129 14128692 85 18265061390990731222 15557651 10 14345793855205292511 16945 1 18335412439728925692 18185500 45 18335708204178011250 20653091 64 18341327911202379889 29004967 10 17386301916826787680 369184 2 18200318689177986758 5084963 1 18119259603453710206 528886 8 17312823766534604550 54276843 12 17975735798146708882 68250623 7 17844274954088637072 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 2.68 1.49 1.39 0.07 0.01 0.17 0.69 -0.68 -0.01 0.26 0.03 -0.22 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 460.339 > <PUBCHEM_SHAPE_VOLUME> 128.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB006349 (trans-2-Pinanol)