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- ChemComp-18L: (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 18L
NameName: (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms: D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate

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Chemical information

Composition
Formula: C21H39O7P / Number of atoms: 68 / Formula weight: 434.504 / Formal charge: 0
Others

3qcv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QCV
History
Create componentJan 26, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / LipidMaps / Metabolights / 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 12.01O=P(OCC(O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(O)O
CACTVS 3.370CCCCCC=CCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1

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InChIKey

InChI 1.03ZQTAMPRZFOOEEP-KKFOGOCZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
OpenEye OEToolkits 1.7.0[(2R)-2-hydroxy-3-phosphonooxy-propyl] (9Z,12Z)-octadeca-9,12-dienoate

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PDB entries

Showing all 1 items

PDB-3qcv:
Crystal structure of the LT3015 antibody Fab fragment in complex with lysophosphatidic acid (18:2)

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