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Oov-PS

PubChem CID
134812403
Structure
Oov-PS_small.png
Molecular Formula
Synonyms
  • OOV-PS
  • 1-(9Z-octadecenoyl)-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoserine
  • CHEBI:184646
  • LMGP20040022
  • (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-(5-oxopentanoyloxy)propoxy]phosphoryl]oxypropanoic acid
Molecular Weight
621.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2018-09-11
  • Modify:
    2025-01-18
Description
OOV-PS is a phosphatidyl-L-serine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Oov-PS.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-(5-oxopentanoyloxy)propoxy]phosphoryl]oxypropanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)38-22-25(41-28(33)20-17-18-21-31)23-39-42(36,37)40-24-26(30)29(34)35/h9-10,21,25-26H,2-8,11-20,22-24,30H2,1H3,(H,34,35)(H,36,37)/b10-9-/t25-,26+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SVXSULYDOZLDRX-OCKDQWCZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H52NO11P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Metabolomics Workbench ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
621.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
621.32779847 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
621.32779847 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
189 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
821
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)

3.2 Chemical Classes

3.2.1 Lipids

Lipids -> Glycerophospholipids [GP] -> Oxidized glycerophospholipids [GP20] -> Oxidized glycerophosphoserines [GP2004]

5 Classification

5.1 ChEBI Ontology

5.2 LIPID MAPS Classification

5.3 MolGenie Organic Chemistry Ontology

6 Information Sources

CONTENTS