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- ChemComp-9PE: (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PE
NameName: (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
Synonyms: 3-SN-PHOSPHATIDYLETHANOLAMINE
Commentphospholipid*YM

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Chemical information

Composition
Formula: C30H60NO8P / Number of atoms: 100 / Formula weight: 593.773 / Formal charge: 0
Others

3cx5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9PE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CX5
History
Create componentApr 28, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P@](O)(=O)OCCN
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P@@](=O)(O)OCCN

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InChI

InChI 1.03InChI=1S/C30H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1

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InChIKey

InChI 1.03RWBMCOYSJCETON-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
OpenEye OEToolkits 1.5.0[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-heptanoyloxy-propan-2-yl] octadecanoate

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