ContaminantDB: Sphingosine 1-phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:13:17 UTC

Update Date

2016-11-09 01:21:11 UTC

Accession Number

CHEM034786

Identification

Common Name

Sphingosine 1-phosphate

Class

Small Molecule

Description

A phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Amino-3-hydroxy-octadec-4-enoxy)phosphonic acid	ChEBI
(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate)	ChEBI
C18-Sphingosine 1-phosphate	ChEBI
D-Erythro-sphingosine 1-phosphate	ChEBI
S1P	ChEBI
Sphing-4-enine 1-phosphate	ChEBI
Sphingosine 1-phosphic acid	ChEBI
Sphingosine-1-phosphate	ChEBI
(2-Amino-3-hydroxy-octadec-4-enoxy)phosphonate	Generator
(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol 1-(dihydrogen phosphoric acid)	Generator
C18-Sphingosine 1-phosphoric acid	Generator
D-Erythro-sphingosine 1-phosphoric acid	Generator
Sphing-4-enine 1-phosphoric acid	Generator
Sphingosine 1-phosphoric acid	Generator
Sphingosine-1-phosphoric acid	Generator
Sphingosine 1-phosphate	Generator
S1p Compound	MeSH, HMDB

Chemical Formula

C₁₈H₃₈NO₅P

Average Molecular Mass

379.472 g/mol

Monoisotopic Mass

379.249 g/mol

CAS Registry Number

26993-30-6

IUPAC Name

{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid

Traditional Name

sphingosine 1-phosphate

SMILES

CCCCCCCCCCCCC\C=C\C(O)C(N)COP(O)(O)=O

InChI Identifier

InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+

InChI Key

DUYSYHSSBDVJSM-CCEZHUSRSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphoethanolamine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Secondary alcohol
Amine
Organic oxygen compound
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Primary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sphingoid 1-phosphate (CHEBI:37550 )
Sphingoid base 1-phosphates (C06124 )
Sphingoid base 1-phosphates (LMSP01050001 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	3.73	ALOGPS
logP	3.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	102.76 m³·mol⁻¹	ChemAxon
Polarizability	43.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01oy-9704000000-01cb22ce1e9a3c960e45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-708280c66eba879f3760	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-b7ef97202b0963c529af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-5e7a9cfe6021f7ce34f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2009000000-6702a746f1f83cd2f7e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-e1f5b79920ef4f1ff109	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1179000000-a20f05ceee2f0e373891	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1190000000-533e39f252437099592a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9110000000-71e07136e3b122e68a29	Spectrum