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- ChemComp-G2A: 2-hydroxy-1-(hydroxymethyl)ethyl icosanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: G2A
NameName: 2-hydroxy-1-(hydroxymethyl)ethyl icosanoate

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Chemical information

Composition
Formula: C23H46O4 / Number of atoms: 73 / Formula weight: 386.609 / Formal charge: 0
Others

4azq

Type: non-polymer / PDB classification: HETAIN / Three letter code: G2A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AZQ
History
Create componentJun 26, 2012
Initial releaseAug 14, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / SwissLipids / 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 12.01O=C(OC(CO)CO)CCCCCCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

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InChI

InChI 1.03InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h22,24-25H,2-21H2,1H3

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InChIKey

InChI 1.03KECCPKLXQUOWMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-dihydroxypropan-2-yl icosanoate
OpenEye OEToolkits 1.9.21,3-bis(oxidanyl)propan-2-yl icosanoate

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PDB entries

Showing all 1 items

PDB-4azq:
Murine epidermal fatty acid-binding protein (FABP5) in complex with the endocannabinoid 2-arachidonoylglycerol

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