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- ChemComp-LPY: (2R)-2-hydroxy-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pen... -

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Basic information

EntryDatabase: PDB chemical components / ID: LPY
NameName: (2R)-2-hydroxy-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl tridecanoate
Synonyms: sn-1-tridecanoyl-phosphatidylinositol

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Chemical information

Composition
Formula: C22H43O12P / Number of atoms: 78 / Formula weight: 530.543 / Formal charge: 0
Others

4xpj

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XPJ
History
Create componentJan 22, 2015
Other modificationMay 7, 2015
Modify synonymsMay 24, 2015
Initial releaseJul 15, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / LipidMaps / 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 12.01P(OC1C(O)C(O)C(O)C(O)C1O)(O)(=O)OCC(O)COC(=O)CCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H43O12P/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)32-13-15(23)14-33-35(30,31)34-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-23,25-29H,2-14H2,1H3,(H,30,31)/t15-,17-,18-,19+,20-,21-,22-/m1/s1

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InChIKey

InChI 1.03QGSQXOJTKFYHRK-FBYKMOGESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-hydroxy-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl tridecanoate
OpenEye OEToolkits 1.9.2[(2R)-2-oxidanyl-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] tridecanoate

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PDB entries

Showing all 1 items

PDB-4xpj:
Crystal structure of Nerve growth factor in complex with lysophosphatidylinositol

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