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- ChemComp-LIO: [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CHOLINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LIO
NameName: [1-pentadecanoyl-2-decanoyl-glycerol-3-yl]phosphonyl choline

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Chemical information

Composition
Formula: C33H67NO8P / Number of atoms: 110 / Formula weight: 636.861 / Formal charge: 1
Others

1dmh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIO / Model coordinates PDB-ID: 1DMH
History
Create componentDec 15, 1999
Modify descriptorJun 4, 2011
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)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

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InChI

InChI 1.03InChI=1S/C33H66NO8P/c1-6-8-10-12-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34(3,4)5)42-33(36)26-24-22-19-13-11-9-7-2/h31H,6-30H2,1-5H3/p+1/t31-/m1/s1

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InChIKey

InChI 1.03YAOVLDDMIGILIT-WJOKGBTCSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4R,7R)-7-(decanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatetracosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[[(2R)-2-decanoyloxy-3-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 4 items

PDB-1dlm:
STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER CALCOACETICUS NATIVE DATA

PDB-1dlq:
STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER SP. ADP1 INHIBITED BY BOUND MERCURY

PDB-1dlt:
STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER SP. ADP1 WITH BOUND CATECHOL

PDB-1dmh:
STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER SP. ADP1 WITH BOUND 4-METHYLCATECHOL

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