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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:20:22 UTC
Update Date2022-03-07 02:55:37 UTC
HMDB IDHMDB0038057
Secondary Accession Numbers
  • HMDB38057
Metabolite Identification
Common NameDehydrophytosphingosine
DescriptionDehydrophytosphingosine belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. Dehydrophytosphingosine has been detected, but not quantified in, pulses. This could make dehydrophytosphingosine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Dehydrophytosphingosine.
Structure
Data?1563863134
SynonymsNot Available
Chemical FormulaC18H37NO3
Average Molecular Weight315.4913
Monoisotopic Molecular Weight315.277344055
IUPAC Name(8E)-2-aminooctadec-8-ene-1,3,4-triol
Traditional Name(8E)-2-aminooctadec-8-ene-1,3,4-triol
CAS Registry Number3687-54-5
SMILES
CCCCCCCCC\C=C\CCCC(O)C(O)C(N)CO
InChI Identifier
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+
InChI KeyCQKNELOTFUSOTP-ZHACJKMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,3-aminoalcohols
Alternative Parents
Substituents
  • 1,3-aminoalcohol
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Polyol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point92 - 94 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017268
KNApSAcK IDC00053069
Chemspider ID28590759
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14757419
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .