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 CHEM014197: Alkenes, C6-8, C7-rich
11610 -OEChem-10091910383D 21 20 0 0 0 0 0 0 0999 V2000 1.2622 -0.4050 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 0.3338 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 0.5531 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -0.5924 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -0.1802 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 0.1353 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.1555 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -0.8962 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -1.1924 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 0.8459 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 1.1141 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 1.3261 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 1.0624 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -1.3487 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -1.1352 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -0.6770 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -0.9376 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 0.5237 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 0.6663 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.6970 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -0.3619 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11610 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 13 18 15 4 3 11 16 5 14 7 12 6 2 9 8 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 19 0.15 20 0.15 21 0.15 4 0.14 6 -0.29 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 5 hydrophobe 1 7 hydrophobe 5 1 2 3 4 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00002D5A00000001 > <PUBCHEM_MMFF94_ENERGY> -2.3426 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17603304855910172892 12932764 1 13479407331454647018 14325111 11 18408324410199526978 14390081 3 18260264153176352617 20719005 15 18334013899819921139 21293036 1 18060416932506823111 3248919 1 17203342133950604002 5460574 1 11530480038654723739 > <PUBCHEM_SHAPE_MULTIPOLES> 144.06 6.74 0.76 0.69 0.79 0.01 0.01 -0.29 0.91 0.07 -0.01 -0.18 -0.01 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 248.391 > <PUBCHEM_SHAPE_VOLUME> 96.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM014197: Alkenes, C6-8, C7-rich