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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2013-05-06 17:38:01 UTC
Update Date2019-07-23 07:13:31 UTC
HMDB IDHMDB0060061
Secondary Accession Numbers
  • HMDB60061
Metabolite Identification
Common NameSphingosine 1-phosphate (d16:1-P)
DescriptionSphingosine 1-phosphate (d16:1-P), also known as C16 sphingosine-1-phosphate, belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Sphingosine 1-phosphate (d16:1-P) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866011
Synonyms
ValueSource
C16 Sphingosine-1-phosphateChEBI
C16 Sphingosine-1-phosphoric acidGenerator
Sphingosine 1-phosphoric acid (D16:1-p)Generator
Chemical FormulaC16H34NO5P
Average Molecular Weight351.4186
Monoisotopic Molecular Weight351.217459715
IUPAC Name{[(2S,3R,4E)-2-amino-3-hydroxyhexadec-4-en-1-yl]oxy}phosphonic acid
Traditional Name[(2S,3R,4E)-2-amino-3-hydroxyhexadec-4-en-1-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)\C=C\CCCCCCCCCCC
InChI Identifier
InChI=1S/C16H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h12-13,15-16,18H,2-11,14,17H2,1H3,(H2,19,20,21)/b13-12+/t15-,16+/m0/s1
InChI KeyIQHNJQKWEMCXAD-YYZTVXDQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
Alternative Parents
Substituents
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

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
Water Solubility0.028 g/LALOGPS
logP2.95ALOGPS
logP2.54ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area113.01 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity93.56 m³·mol⁻¹ChemAxon
Polarizability39.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01pk-9421000000-d3bc1435f3a560dbf403Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0005-9621000000-93c394ec528439e14254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uei-0195000000-588411bfae5e074359eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1190000000-1d8e5dcd7730931f06f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-7950000000-951d4b0411b2bc6ea375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufs-8009000000-71b60be6b6970859d948Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-2560cec996726cdaff15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-fb4b561293ba31a6e77bSpectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0033 +/- 0.0012 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52931110
PDB IDNot Available
ChEBI ID84505
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available