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Bovine Metabolome Database



Showing metabocard for 11,14,17-Eicosatrienoic acid (BMDB60039)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2015-02-12 11:04:49
Update Date 2015-02-12 11:04:49
Accession Number BMDB60039
Common Name 11,14,17-Eicosatrienoic acid
Description 11,14,17-Eicosatrienoic acid, or Eicosatrienoic Acid (20:3w-3), is a rare polyunsaturated fatty acid of the omega-3 series. In normal humans, it represents less than 0.25% of serum phospholipid fatty acids. However, it is one of the most active essential fatty acids when assayed for the inhibition of fatty acid elongation/desaturation reactions which convert dietary C-18 fatty acids to C-20 eicosanoid precursors. (http://www.caymanchem.com)
Synonyms Not Available
Chemical IUPAC Name (11Z,14Z,17Z)-icosa-11,14,17-trienoic acid
Chemical Formula C20H34O2
Chemical Structure Structure
Chemical Taxonomy
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Average Molecular Weight 306.483
Monoisotopic Molecular Weight 306.255880
Isomeric SMILES CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O
Canonical SMILES Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number Not Available
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-
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 7.73e-05 g/l Calculated using ALOGPS
Physiological Charge 0
State Not Available
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 6.949092468 Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Not Available
SDF File Not Available
PDB File Not Available
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Not Available
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Predicted 13C NMR Spectrum Not Available
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal)
Biofluid Breast_Milk
Value 1109.360 +/- 456.795 uM
Age NA
Sex NA
Condition Normal
Comments The samples were collected from crossbred Holstein × Normande dairy cows, Montbéliarde cattles and Prim'Holstein. The fat content was estimated by MIR spectrometry. This the calibration set of samples.
References
Biofluid Breast_Milk
Value 946.219 +/- 326.282 uM
Age NA
Sex NA
Condition Normal
Comments The samples were collected from crossbred Holstein × Normande dairy cows, Montbéliarde cattles and Prim'Holstein. The fat content was estimated by MIR spectrometry. This the validation set of samples.
References
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available