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 FDB019923 (Butyl hexanoate)
Mrv0541 05061311422D 12 11 0 0 0 0 999 V2000 2.5855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7302 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5868 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 12 10 1 0 0 0 0 M END > <DATABASE_ID> FDB019923 > <DATABASE_NAME> foodb > <SMILES> CCCCCC(=O)OCCCC > <INCHI_IDENTIFIER> InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 > <INCHI_KEY> RPRPDTXKGSIXMD-UHFFFAOYSA-N > <FORMULA> C10H20O2 > <MOLECULAR_WEIGHT> 172.2646 > <EXACT_MASS> 172.146329884 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 21.469574687544146 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> butyl hexanoate > <ALOGPS_LOGP> 3.75 > <JCHEM_LOGP> 3.2806891983333326 > <ALOGPS_LOGS> -3.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.032727543283504 > <JCHEM_POLAR_SURFACE_AREA> 26.3 > <JCHEM_REFRACTIVITY> 49.716300000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.21e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-butyl hexanoate > <JCHEM_VEBER_RULE> 1 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB019923 (Butyl hexanoate)