Showing metabocard for 2-Hydroxystearic acid (BMDB0109683)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:51 UTC
Update Date2020-05-05 18:39:07 UTC
BMDB IDBMDB0109683
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxystearic acid
Description2-Hydroxystearic acid, also known as (S)-2-hydroxystearate or 2-hydroxyoctadecanoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 2-Hydroxystearic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-2-Hydroxystearic acidChEBI
(S)-2-Hydroxyoctadecanoic acidKegg
(S)-2-HydroxystearateGenerator
(S)-2-HydroxyoctadecanoateGenerator
2-HydroxystearateGenerator
(-)-alpha-HydroxystearateHMDB
(-)-alpha-Hydroxystearic acidHMDB
(-)-Α-hydroxystearateHMDB
(-)-Α-hydroxystearic acidHMDB
(2S)-2-HydroxyoctadecanoateHMDB
(2S)-2-Hydroxyoctadecanoic acidHMDB
(±)-alpha-hydroxystearateHMDB
(±)-alpha-hydroxystearic acidHMDB
(±)-α-hydroxystearateHMDB
(±)-α-hydroxystearic acidHMDB
2-HydroxyoctadecanoateHMDB
2-Hydroxyoctadecanoic acidHMDB
DL-2-HydroxystearateHMDB
DL-2-Hydroxystearic acidHMDB
FA(18:0(2-OH))HMDB
FA(18:0(2S-OH))HMDB
L-(-)-2-HydroxystearateHMDB
L-(-)-2-Hydroxystearic acidHMDB
L-2-HydroxyoctadecanoateHMDB
L-2-Hydroxyoctadecanoic acidHMDB
L-2-HydroxystearateHMDB
L-2-Hydroxystearic acidHMDB
alpha-HydroxyoctadecanoateHMDB
alpha-Hydroxyoctadecanoic acidHMDB
alpha-HydroxystearateHMDB
alpha-Hydroxystearic acidHMDB
Α-hydroxyoctadecanoateHMDB
Α-hydroxyoctadecanoic acidHMDB
Α-hydroxystearateHMDB
Α-hydroxystearic acidHMDB
2-Hydroxystearic acidHMDB
Chemical FormulaC18H36O3
Average Molecular Weight300.483
Monoisotopic Molecular Weight300.266445019
IUPAC Name(2S)-2-hydroxyoctadecanoic acid
Traditional Name(S)-2-hydroxystearic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC[C@H](O)C(O)=O
InChI Identifier
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1
InChI KeyKIHBGTRZFAVZRV-KRWDZBQOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • 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
logP7.07ALOGPS
logP6.27ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity87.78 m³·mol⁻¹ChemAxon
Polarizability39.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3159000000-7975a8415bd8e9a92419View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9531000000-fcb4708799e4d197140bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-dae9b4648f722bf57839View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-f0b5fb24866d41ab9f4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1090000000-a10cc6e0109e8cc0e553View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-cadfbfc1bbb9a8dfed44View in MoNA
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 IDHMDB0062549
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID388923
KEGG Compound IDC03045
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439887
PDB IDNot Available
ChEBI ID18129
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available