Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
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 T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D3428: Pentane
8003 -OEChem-09042102123D 17 16 0 0 0 0 0 0 0999 V2000 0.0000 0.3478 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -0.5140 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -0.5140 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 0.3401 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 0.3401 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9783 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0201 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.1710 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -1.1576 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -1.1710 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -1.1576 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 0.9847 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 0.9752 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -0.2964 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 0.9848 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 -0.2964 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 0.9750 -0.8787 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 6 1 0 0 0 0 1 7 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 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8003 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 4 hydrophobe 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00001F4300000001 > <PUBCHEM_MMFF94_ENERGY> -5.2609 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9511462220978991821 14390081 3 18272929440206324224 16714656 1 18412826884619234557 20096714 4 18410855485908534568 29004967 10 16153429432622070120 5460574 1 9295290538482337319 > <PUBCHEM_SHAPE_MULTIPOLES> 102.9 3.79 0.79 0.62 0 0.03 0 -0.54 0.03 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 168.554 > <PUBCHEM_SHAPE_VOLUME> 72.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3428: Pentane