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- ChemComp-LAP: [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONATE-OXY)-ETH... -

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Basic information

EntryDatabase: PDB chemical components / ID: LAP
NameName: [2-((1-oxododecanoxy-(2-hydroxy-3-propanyl))-phosphonate-oxy)-ethyl]-trimethylammonium
Synonyms: L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL

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Chemical information

Composition
Formula: C20H43NO7P / Number of atoms: 72 / Formula weight: 440.532 / Formal charge: 1
Others

1mid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LAP / Model coordinates PDB-ID: 1MID
History
Create componentSep 2, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / SureChEMBL / 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(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1

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InChIKey

InChI 1.03BWKILASWCLJPBO-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahenicosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[[(2R)-3-dodecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 6 items

PDB-1mid:
Non-specific lipid transfer protein 1 from barley in complex with L-alfa-lysophosphatidylcholine, Laudoyl

PDB-6zzx:
Structure of low-light grown Chlorella ohadii Photosystem I

PDB-6zzy:
Structure of high-light grown Chlorella ohadii photosystem I

PDB-7a4p:
Structure of small high-light grown Chlorella ohadii photosystem I

PDB-7f3x:
Lysophospholipid acyltransferase LPCAT3 in complex with lysophosphatidylcholine

PDB-9kqp:
PSI-LHCI supercomplex binding with 10 Lhcas from C. subellipsoidea

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