Showing metabocard for cis-4-Decenoic acid (BMDB0004981)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:14:19 UTC
Update Date2020-05-11 20:52:01 UTC
BMDB IDBMDB0004981
Secondary Accession Numbers
  • BMDB04981
Metabolite Identification
Common Namecis-4-Decenoic acid
Descriptioncis-4-Decenoic acid, also known as 10:1 (N-6) or (Z)-4-decenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on cis-4-Decenoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-4-Decenoic acidChEBI
10:1 (N-6)ChEBI
4-Decenoic acidChEBI
C10:1 (N-6)ChEBI
cis-Decen-4-saeureChEBI
cis-Delta(4)-Decenoic acidChEBI
cis-Obtusilic acidChEBI
Dec-4C-enoic acidChEBI
Dec-4C-ensaeureChEBI
Z-4-Decenoic acidChEBI
(Z)-4-DecenoateGenerator
4-DecenoateGenerator
cis-delta(4)-DecenoateGenerator
cis-Δ(4)-decenoateGenerator
cis-Δ(4)-decenoic acidGenerator
cis-ObtusilateGenerator
Dec-4C-enoateGenerator
Z-4-DecenoateGenerator
cis-4-DecenoateGenerator
(4Z)-4-Decenoic acidHMDB
4-cis-Decenoic acidHMDB
FA(10:1(4Z))HMDB
FA(10:1n6)HMDB
Obtusilic acidHMDB
cis-4-Decenoic acidHMDB
Dec-4-enoic acidMeSH, HMDB
(Z)-Isomer OF 4-decenoic acidMeSH, HMDB
Chemical FormulaC15H24N5O17P3
Average Molecular Weight639.2956
Monoisotopic Molecular Weight639.038003903
IUPAC Name(4Z)-dec-4-enoic acid
Traditional Name4-decenoic acid
CAS Registry Number57602-94-5
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O
InChI Identifier
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
InChI KeyOCOLIMYIUOUURJ-ZQSHOCFMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point4 - 5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.74ALOGPS
logP3.23ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.59 m³·mol⁻¹ChemAxon
Polarizability20.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Heart
  • Liver
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
HeartExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Skeletal MuscleExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0004980
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002991
KNApSAcK IDNot Available
Chemspider ID4471776
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7233
PubChem Compound5312351
PDB IDNot Available
ChEBI ID32380
References
Synthesis ReferenceDe Klein, W. J. Copper(II)-catalyzed formation of decenoic acids from manganese(III) acetate and 1-octene in acetic anhydride/acetic acid mixtures. Recueil des Travaux Chimiques des Pays-Bas (1975), 94(7), 151-3.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available