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 FDB002951 (Elaidic acid)
Mrv1652303202016132D 20 19 0 0 0 0 999 V2000 9997.2734 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.9882 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.5584 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.7030 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.8435 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.4187 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.1287 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.1323 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.4139 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.8479 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.6988 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.5616 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.9840 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.2773 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.2671 9998.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.9840 9999.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.9929 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.7065 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.4222 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.1399 9998.0698 0.0000 C 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > <DATABASE_ID> FDB002951 > <DATABASE_NAME> foodb > <SMILES> CCCCCCCC\C=C\CCCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ > <INCHI_KEY> ZQPPMHVWECSIRJ-MDZDMXLPSA-N > <FORMULA> C18H34O2 > <MOLECULAR_WEIGHT> 282.4614 > <EXACT_MASS> 282.255880332 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 37.64091884376698 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (9E)-octadec-9-enoic acid > <ALOGPS_LOGP> 7.68 > <JCHEM_LOGP> 6.783798451000001 > <ALOGPS_LOGS> -6.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.988167283903808 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 87.4022 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.21e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> elaidic acid > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB002951 (Elaidic acid)