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- ChemComp-LSP: (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN-1-AMINIUM... -

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Basic information

EntryDatabase: PDB chemical components / ID: LSP
NameName: (7S)-4,7-dihydroxy-10-oxo-3,5,9-trioxa-4-phosphaundecan-1-aminium 4-oxide
Synonyms: 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

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Chemical information

Composition
Formula: C7H17NO7P / Number of atoms: 33 / Formula weight: 258.186 / Formal charge: 1
Others

2dde

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LSP / Model coordinates PDB-ID: 2DDE
History
Create componentFeb 1, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / 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[NH3+])O)C
CACTVS 3.341CC(=O)OC[CH](O)CO[P](O)(=O)OCC[NH3+]
OpenEye OEToolkits 1.5.0CC(=O)OCC(COP(=O)(O)OCC[NH3+])O

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SMILES CANONICAL

CACTVS 3.341CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]
OpenEye OEToolkits 1.5.0CC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[NH3+])O

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InChI

InChI 1.03InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1

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InChIKey

InChI 1.03CWRILEGKIAOYKP-ZETCQYMHSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4S,7S)-4,7-dihydroxy-10-oxo-3,5,9-trioxa-4-phosphaundecan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[[(2S)-3-acetyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethylazanium

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PDB entries

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PDB-2dde:
Structure of cinnamycin complexed with lysophosphatidylethanolamine

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