Showing metabocard for Cervonic acid (BMDB0109631)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-31 16:40:26 UTC
Update Date2020-05-05 18:38:53 UTC
BMDB IDBMDB0109631
Secondary Accession NumbersNone
Metabolite Identification
Common NameCervonic acid
DescriptionDocosahexaenoic acid, also known as docosahexaenoate or all-cis-dha, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Docosahexaenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acidChEBI
22:6(N-3)ChEBI
22:6-4, 7,10,13,16,19ChEBI
4,7,10,13,16,19-Docosahexaenoic acidChEBI
all-cis-4,7,10,13,16,19-Docosahexaenoic acidChEBI
all-cis-DHAChEBI
Cervonic acidChEBI
DHAChEBI
DoconexentChEBI
DOCOSA-4,7,10,13,16,19-hexaenoIC ACIDChEBI
DocosahexaenoateKegg
4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoic acidKegg
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic acidKegg
(4Z,7Z,10Z,13Z,16Z,19Z)-DocosahexaenoateGenerator
4,7,10,13,16,19-DocosahexaenoateGenerator
all-cis-4,7,10,13,16,19-DocosahexaenoateGenerator
CervonateGenerator
DOCOSA-4,7,10,13,16,19-hexaenoateGenerator
4Z,7Z,10Z,13Z,16Z,19Z-DocosahexaenoateGenerator
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoateGenerator
all-Z-DocosahexaenoateHMDB
all-Z-Docosahexaenoic acidHMDB
cis-4,7,10,13,16,19-DocosahexanoateHMDB
cis-4,7,10,13,16,19-Docosahexanoic acidHMDB
DoconexentoHMDB
DoconexentumHMDB
DoxonexentHMDB
Acids, docosahexaenoicHMDB
Acids, docosahexenoicHMDB
Docosahexaenoic acid, 4,7,10,13,16,19-(all-Z-isomer)HMDB
Docosahexaenoic acid (all-Z isomer)HMDB
Docosahexaenoic acid, 4,7,10,13,16,19-isomerHMDB
EfalexHMDB
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acidHMDB
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexenoic acidHMDB
(all-Z)-4,7,10,13,16,19-Docosahexaenoic acidHMDB
4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acidHMDB
FA(22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
FA(22:6n3)HMDB
delta4,7,10,13,16,19-Docosahexaenoic acidHMDB
Δ4,7,10,13,16,19-docosahexaenoic acidHMDB
Docosahexaenoic acidHMDB
Choline docosahexaenoateHMDB
Choline docosahexaenoic acidHMDB
DocosahexaenoylcholineHMDB
Chemical FormulaC22H32O2
Average Molecular Weight328.4883
Monoisotopic Molecular Weight328.240230268
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Traditional Namedocosahexaenoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
InChI Identifier
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChI KeyMBMBGCFOFBJSGT-KUBAVDMBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-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
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.83ALOGPS
logP6.75ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity111.39 m³·mol⁻¹ChemAxon
Polarizability38.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002183
DrugBank IDDB03756
Phenol Explorer Compound IDNot Available
FooDB IDFDB003003
KNApSAcK IDNot Available
Chemspider ID393183
KEGG Compound IDC06429
BioCyc IDCPD-10244
BiGG ID1586190
Wikipedia LinkDocosahexaenoic_acid
METLIN ID3457
PubChem Compound445580
PDB IDNot Available
ChEBI ID28125
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available