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- ChemComp-P0E: PHOSPHATIDYL ETHANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: P0E
NameName: phosphatidyl ethanol
Synonyms: (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYETHOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE

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Chemical information

Composition
Formula: C39H73O9P / Number of atoms: 122 / Formula weight: 716.965 / Formal charge: 0
Others

1yow

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P0E / Model coordinates PDB-ID: 1YOW
History
Create componentApr 29, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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(OC(COP(=O)(OCCO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCO)OC(=O)CCCCCCCC=CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCO)OC(=O)CCCCCCCC=CCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OCCO)OC(=O)CCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCO)OC(=O)CCCCCCC\C=C/CCCCCC

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InChI

InChI 1.03InChI=1S/C39H73O9P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m0/s1

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InChIKey

InChI 1.03PGYPLYNHOCZJEB-JSTCSLLMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[(R)-hydroxy(2-hydroxyethoxy)phosphoryl]oxy}propyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 1.5.0[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-(hydroxy-(2-hydroxyethoxy)phosphoryl)oxy-propyl] (Z)-octadec-9-enoate

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PDB entries

Showing all 1 items

PDB-1yow:
human Steroidogenic Factor 1 LBD with bound Co-factor Peptide

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