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- ChemComp-PS1: 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE] -

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Basic information

EntryDatabase: PDB chemical components / ID: PS1
NameName: 1,2-didecanoyl-sn-glycero-3-[phospho-L-serine]

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Chemical information

Composition
Formula: C26H49NO10P / Number of atoms: 87 / Formula weight: 566.642 / Formal charge: -1
Others

1tb1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PS1 / Model coordinates PDB-ID: 1TB1
History
Create componentAug 2, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / SwissLipids / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCC(N)C(=O)O)CCCCCCCCC
CACTVS 3.341CCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)O)N)OC(=O)CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC

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InChI

InChI 1.03InChI=1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/t22-,23+/m1/s1

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InChIKey

InChI 1.03LRIPXDCMGANCAE-PKTZIBPZSA-M

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SYSTEMATIC NAME

ACDLabs 10.04O-({[(2R)-2,3-bis(decanoyloxy)propyl]oxy}phosphinato)-L-serine
OpenEye OEToolkits 1.5.0[(2S)-2-amino-3-hydroxy-3-oxo-propyl] [(2R)-2,3-di(decanoyloxy)propyl] phosphate

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