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Bovine Metabolome Database



Showing metabocard for 10Z-Heptadecenoic acid (BMDB60038)

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 BMDB60038
Common Name 10Z-Heptadecenoic acid
Description 10Z-Heptadecenoic acid is a monounsaturated fatty acid with an unsaturated double bond at the 10th carbon. Heptadecanoic acid, or margaric acid, is a saturated fatty acid. Its molecular formula is CH3(CH2)15COOH. It occurs as a trace component of the fat and milkfat of ruminants, but it does not occur in any natural animal or vegetable fat at concentrations over half a percent. Salts and esters of heptadecanoic acid are called heptadecanoates.
Synonyms Not Available
Chemical IUPAC Name (10Z)-heptadec-10-enoic acid
Chemical Formula C17H32O2
Chemical Structure Structure
Chemical Taxonomy
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Average Molecular Weight 268.435
Monoisotopic Molecular Weight 268.240230
Isomeric SMILES CCCCCCC=C/CCCCCCCCC(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/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.26e-04 g/l Calculated using ALOGPS
Physiological Charge 0
State Not Available
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 6.339229786 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 NA NA
Age NA
Sex NA
Condition Normal
Comments Detected but not quantified in conventional whole milk
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