Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM033870: Zwiebelane B
85447653 -OEChem-03242308123D 19 20 0 1 0 0 0 0 0999 V2000 -1.7529 -0.4657 0.2760 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -1.7904 -1.1121 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 0.7476 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 0.7647 -0.6672 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9612 0.0339 0.6535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6077 0.0354 -1.1736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0023 -1.1559 0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3923 2.2576 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -0.4271 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 0.6467 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 0.6718 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 0.3499 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 -1.9069 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 2.7543 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 2.7081 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.4806 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -1.0810 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 0.4328 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -0.9881 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85447653 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 2 7 5 4 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 0.16 2 -0.43 3 -0.5 6 0.39 7 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 acceptor 6 1 2 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0517D3E500000001 > <PUBCHEM_MMFF94_ENERGY> 19.3121 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 18269558251661277358 13024252 1 16806990066558911922 137420 1 17760960688543366638 16945 1 18187368718081836730 18185500 45 17835227218573723942 21040471 1 17774458164510674831 21922407 69 17692808607030651810 23552333 60 17543608177692429135 29004967 10 17603578625789388322 5084963 1 18338228370838911539 5943 1 18124296466225950247 68250623 7 17685813445456771950 > <PUBCHEM_SHAPE_MULTIPOLES> 187.05 2.18 1.89 1.27 0.39 0.46 -0.09 -0.17 0.67 0.27 -0.36 -0.26 -0.06 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 354.243 > <PUBCHEM_SHAPE_VOLUME> 119.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM033870: Zwiebelane B