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- ChemComp-OPC: (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: OPC
NameName: (7R,17E)-4-hydroxy-N,N,N,7-tetramethyl-7-[(8E)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide
Synonyms: DIOLEOYL-PHOSPHATIDYLCHOLINE
Commentphospholipid*YM

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Chemical information

Composition
Formula: C45H87NO8P / Number of atoms: 142 / Formula weight: 801.148 / Formal charge: 1
Others

1vf5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OPC / Model coordinates PDB-ID: 1VF5
History
Create componentOct 2, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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)(OCC[N+](C)(C)C)O)(C)COC(=O)CCCCCC\C=C/CCCCCCCCC)CCCCCC/C=C/CCCCCCCCC
CACTVS 3.341CCCCCCCCCC=CCCCCCCC(=O)OC[C](C)(CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCC=CCCCCCCC(=O)OCC(C)(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@](C)(CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@](C)(CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\CCCCCCCCC

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InChI

InChI 1.03InChI=1S/C45H86NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)51-41-45(3,42-53-55(49,50)52-40-39-46(4,5)6)54-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h23-26H,7-22,27-42H2,1-6H3/p+1/b25-23-,26-24+/t45-/m1/s1

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InChIKey

InChI 1.03CTQFGTDUPDRLRZ-CNMUNUSJSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4S,7R,17Z)-4-hydroxy-N,N,N,7-tetramethyl-7-[(8E)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[hydroxy-[(2R)-2-methyl-2,3-bis[[(E)-octadec-8-enoyl]oxy]propoxy]phosphoryl]oxyethyl-trimethyl-azanium

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