Toggle navigation
AFCDB
Browse
FoodView
ChemView
Search
ChemQuery Structure Search
Advanced Search
Food Fact Sheets
About
About the Alberta Food Composition Database
Wishart Research Group
TMIC Wishart Node
afcdb_compounds
afcdb_foods
Search
Showing structure for FDB013759 ((±)-Myrtenol)
10582 -OEChem-09292102193D 27 28 0 1 0 0 0 0 0999 V2000 -2.7475 -1.3220 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -0.6694 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 0.8112 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0415 -0.3660 -0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0045 0.5539 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 1.8308 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 0.4218 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.0324 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -1.7048 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 1.4848 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.0080 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 1.0228 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 -1.2125 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.0677 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 1.4311 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 2.8384 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 1.8347 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -1.0463 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -0.3669 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.0350 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -1.7179 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -2.7092 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 -1.5540 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 2.1147 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -0.0026 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 0.6580 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -1.5640 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 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 10 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 11 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 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10582 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 10 -0.29 11 0.42 24 0.15 27 0.4 4 0.12 6 0.14 7 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 2 8 9 hydrophobe 7 2 3 4 5 6 7 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000295600000002 > <PUBCHEM_MMFF94_ENERGY> 33.9032 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 14731305781904098168 13024252 1 14423244365089122230 137420 1 10007743592093620356 14128692 85 18260836946983871950 16945 1 18271238447273404508 18185500 45 17899136009783988883 20653091 64 18334293154076993761 21040471 1 17548691232790393244 23552423 10 18113902645617478591 241688 4 18115875096384286272 2748010 2 18129654197509937364 29004967 10 18272366481662675875 5084963 1 18041002859768662149 68250623 7 18198920118945800268 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 2.86 1.76 1.23 1.68 0.22 -0.06 -1.37 0.24 -0.25 -0.36 -0.38 -0.03 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 461.672 > <PUBCHEM_SHAPE_VOLUME> 128 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB013759 ((±)-Myrtenol)