Showing Compound Sphinganine 1-phosphate (FDB022594)

Record Information

Version

1.0

Creation date

2011-09-21 00:16:35 UTC

Update date

2019-11-26 03:21:04 UTC

Primary ID

FDB022594

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sphinganine 1-phosphate

Description

Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. [HMDB]. Sphinganine 1-phosphate is found in many foods, some of which are winter squash, chicory roots, star fruit, and butternut squash.

CAS Number

19794-97-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S,3R)-2-amino-3-Hydroxyoctadecyl dihydrogen ate	ChEBI
(2S,3R)-2-amino-3-Hydroxyoctadecyl dihydrogen ic acid	Generator
(2S,3R)-2-Amino-3-hydroxyoctadecyl dihydrogen phosphate	ChEBI
(2S,3R)-2-Amino-3-hydroxyoctadecyl dihydrogen phosphoric acid	Generator
2-amino-3-Hydroxyoctadecyl dihydrogen ate	HMDB
2-amino-3-Hydroxyoctadecyl dihydrogen phosphate	HMDB
2-amino-3-hydroxyoctadecyl dihydrogen phosphate	hmdb
DHS-1P	ChEBI
DHS1p	ChEBI
Dihydrosphingosine 1-ate	ChEBI

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0057 g/L	ALOGPS
logP	3.8	ALOGPS
logP	3.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	9.75	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	18	ChemAxon
Refractivity	101.8 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H40NO5P

IUPAC name

{[(2S,3R)-2-amino-3-hydroxyoctadecyl]oxy}phosphonic acid

InChI Identifier

InChI=1S/C18H40NO5P/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/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1

InChI Key

YHEDRJPUIRMZMP-ZWKOTPCHSA-N

Isomeric SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O

Average Molecular Weight

381.4877

Monoisotopic Molecular Weight

381.264409907

Classification

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
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sphingoid 1-phosphate (CHEBI:16893 )
Sphingoid base 1-phosphates (C01120 )
Sphingoid base 1-phosphates (LMSP01050002 )

Ontology

Physiological effect

Organoleptic effect:

Touch:

Smooth

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Biofluid and excreta:

Blood

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Biochemical process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sphinganine 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-4910000000-711eb3339b5799f5551f	Spectrum
Predicted GC-MS	Sphinganine 1-phosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9712000000-d3f905278b0c98d96e21	Spectrum
Predicted GC-MS	Sphinganine 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0092000000-c380cef639a76f98b5d2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0091000000-cd799d86547cdbc576fd	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0092000000-ca0e502c70b5513a4d0e	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ai-0096000000-dbafed0491e9c794b653	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-1191000000-8eba0bc6a08b306ade37	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dm-6980000000-5d1a644d3395595f3a2e	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003s-8019000000-89a5c40259a01d528cfe	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9010000000-c58d4e7b8dd266ebb800	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-67c93080b619a8be70dc	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2009000000-f0dd423d086ac14ad6d6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-e1f5b79920ef4f1ff109	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2179000000-80cef27c29d75c429aa8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2190000000-46af6fd14fe789f145f9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9110000000-3a5962a17ce1beb8cda7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16893

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01383

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

1485322

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis

Showing 1 to 10 of 490 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
Antigen-presenting glycoprotein CD1d	CD1D	P15813
Beta-1,3-galactosyltransferase 5	B3GALT5	Q9Y2C3
Epididymal secretory protein E1	NPC2	P61916
Ganglioside GM2 activator	GM2A	P17900
GPI ethanolamine phosphate transferase 1	PIGN	O95427
GPI ethanolamine phosphate transferase 2	PIGG	Q5H8A4
GPI ethanolamine phosphate transferase 3	PIGO	Q8TEQ8
GPI mannosyltransferase 1	PIGM	Q9H3S5
GPI mannosyltransferase 2	PIGV	Q9NUD9
GPI mannosyltransferase 3	PIGB	Q92521