Biomarker data
Biomarkers
Microbial metabolites
Concentrations
Reproducibility
Correlations with exposures
Candidates from metabolomics
Associations with microbiota
Associations with cancer risk
Classifications
Compounds
Foods
Cancers
Biospecimens
Analytical methods
Cohorts
Publications
Structure search
Downloads
About
What is Exposome-Explorer?
Database statistics
Database releases
Related databases
Useful references
Credits and citing
Contact us
Showing structure for #
Mrv1652302102020362D 22 21 0 0 0 0 999 V2000 9997.1024 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8173 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5323 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2468 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0717 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.7874 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.5031 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.3280 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.0437 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.7573 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.5823 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.2979 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.0156 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.3876 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6728 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.9578 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.2429 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.5281 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.8133 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.0983 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.3814 9998.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.0983 9999.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 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 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > <DATABASE_ID> EE000432 > <DATABASE_NAME> ExposomeExplorer > <SMILES> CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- > <INCHI_KEY> AHANXAKGNAKFSK-PDBXOOCHSA-N > <FORMULA> C20H34O2 > <MOLECULAR_WEIGHT> 306.4828 > <EXACT_MASS> 306.255880332 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 38.73490615526083 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (11Z,14Z,17Z)-icosa-11,14,17-trienoic acid > <ALOGPS_LOGP> 7.24 > <JCHEM_LOGP> 6.9490924676666666 > <ALOGPS_LOGS> -6.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.952019655228562 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 98.83739999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.73e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> eicosatrienoic acid > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
Structure for EE000432 (Eicosatrienoic acid (ETE; cis-20:3n-3))
×
3D Structure for EE000432 (Eicosatrienoic acid (ETE; cis-20:3n-3))
×
Mrv1652302102020362D 22 21 0 0 0 0 999 V2000 9997.1024 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8173 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5323 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2468 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0717 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.7874 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.5031 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.3280 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.0437 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.7573 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.5823 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.2979 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.0156 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.3876 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6728 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.9578 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.2429 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.5281 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.8133 9998.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.0983 9998.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.3814 9998.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.0983 9999.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 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 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > <DATABASE_ID> EE000432 > <DATABASE_NAME> ExposomeExplorer > <SMILES> CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- > <INCHI_KEY> AHANXAKGNAKFSK-PDBXOOCHSA-N > <FORMULA> C20H34O2 > <MOLECULAR_WEIGHT> 306.4828 > <EXACT_MASS> 306.255880332 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 38.73490615526083 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (11Z,14Z,17Z)-icosa-11,14,17-trienoic acid > <ALOGPS_LOGP> 7.24 > <JCHEM_LOGP> 6.9490924676666666 > <ALOGPS_LOGS> -6.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.952019655228562 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 98.83739999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.73e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> eicosatrienoic acid > <JCHEM_VEBER_RULE> 0 $$$$