ContaminantDB: PS(18:0/18:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 00:43:51 UTC

Update Date

2016-11-09 01:22:20 UTC

Accession Number

CHEM040832

Identification

Common Name

PS(18:0/18:0)

Class

Small Molecule

Description

A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl group at both positions 1 and 2 is stearoyl.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dioctadecanoyl-sn-glycero-3-phosphoserine	ChEBI
Distearoyl phosphatidylserine	ChEBI
Phosphatidylserine(18:0/18:0)	ChEBI
Phosphatidylserine(36:0)	ChEBI
pSer(18:0/18:0)	ChEBI
pSer(36:0)	ChEBI
1,2-Distearoyl-rac-glycero-3-phosphoserine	HMDB
PS(36:0)	HMDB
1,2-Dioctadecanoyl-rac-glycero-3-phosphoserine	HMDB
PS(18:0/18:0)	Lipid Annotator

Chemical Formula

C₄₂H₈₂NO₁₀P

Average Molecular Mass

792.089 g/mol

Monoisotopic Mass

791.568 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-2-amino-3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

distearoyl phosphatidylserine

SMILES

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1

InChI Key

TZCPCKNHXULUIY-RGULYWFUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

Diacyl-glycerol-3-phosphoserine
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-sn-phosphatidyl-L-serine (CHEBI:84519 )
Diacylglycerophosphoserines (LMGP03010036 )

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	6.7e-05 g/L	ALOGPS
logP	4.95	ALOGPS
logP	11.27	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.68 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	215.24 m³·mol⁻¹	ChemAxon
Polarizability	96.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 (TMS_1_1) - 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
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 37V, negative	splash10-00di-0000000900-22591428bb6273131cdc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 42V, negative	splash10-00di-0010000900-ba4725252c743910fc6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 49V, negative	splash10-00di-0030000900-cf3c4f9f64b537902839	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, negative	splash10-0089-0090000600-48210c75c026547a63af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 64V, negative	splash10-001i-0090000100-ec3346405e185878d998	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 82V, negative	splash10-001i-0090000000-89495dcfc466d296908e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 98V, negative	splash10-001i-0090000000-4568190f9e65c021c183	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 120V, negative	splash10-001i-1190000000-3fa25288c531b8c8546b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 142V, negative	splash10-003r-4290000000-ce23c4801ecc40c857d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 175V, negative	splash10-004i-9110000000-81aea2b780940befed87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 55V, negative	splash10-001i-0090210000-9f1730651a0fbc8977bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 55V, negative	splash10-001i-0090000000-1dfdc3824df469b8ca7e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 55V, negative	splash10-001i-0090000000-9c09632abef0d1b601bc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 55V, negative	splash10-004j-9000000000-4db762aff12b7cd28a70	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 55V, negative	splash10-001i-0090000000-6da632a0f6c80497dbf9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 36V, negative	splash10-0006-0000000900-ad43347e0c2b9f181d11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 49V, negative	splash10-0f6x-0000200900-955d6c499624cfead776	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 61V, negative	splash10-0gb9-0020900300-6912159483890a11c7f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 80V, negative	splash10-001i-1290300000-491b8e236ede430a15e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-9020120400-fcdc30f10d82fdda5f30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9010000000-798fe1f94003146dddcc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9033012100-5441754e2cc7cc4f3a80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00si-1190130500-5b1e74195d04be9bdfc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-5390110100-565b2aaae023469aafb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9120100000-a4c21235308cfbf9bd0b	Spectrum