Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB008132 (Isopentyl acetate)
31276 -OEChem-09042103473D 23 22 0 0 0 0 0 0 0999 V2000 -1.2060 -0.6124 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 1.4034 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.3644 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -0.9706 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 0.0624 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.6446 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 0.3116 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 0.1841 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.6585 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -1.1791 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.7084 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -1.5382 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.6167 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 0.7651 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 0.9458 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.5572 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.2080 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 1.2019 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 0.6265 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -0.3802 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -1.3542 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -1.2009 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 -0.0137 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 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 M END > <PUBCHEM_COMPOUND_CID> 31276 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 7 11 10 9 8 4 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 5 0.28 8 0.66 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 3 3 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00007A2C00000001 > <PUBCHEM_MMFF94_ENERGY> 8.1889 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411132554491444785 11062470 55 16009028397604084727 12162725 195 18113338600210117380 12932741 1 17346321526557288830 12932764 1 17847059969480584023 14325111 11 18411982433861380391 14390081 3 18130783438821994121 170605 34 17531821258914101028 21028194 46 18272652329037679446 23552423 10 18191028902313031343 3248919 1 18113618975738549243 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 6.11 1.04 0.96 2.38 0.14 -0.1 0.27 -0.19 0.25 0.05 -0.98 0.14 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 315.005 > <PUBCHEM_SHAPE_VOLUME> 111.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB008132 (Isopentyl acetate)