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- ChemComp-A6L: 2,3-dihydroxypropyl (9Z)-octadec-9-enoate -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: A6L
NameName: 2,3-dihydroxypropyl (9Z)-octadec-9-enoate / Synonyms: monoolein

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Chemical information

Composition
Formula: C21H40O4 / Number of atoms: 65 / Formula weight: 356.54 / Formal charge: 0
Others

6a94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A94
History
Create componentOct 2, 2018
Initial releaseFeb 13, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01C(C(OCC(CO)O)=O)CCCCCC\C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO
OpenEye OEToolkits 2.0.6CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO
OpenEye OEToolkits 2.0.6CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O

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InChI

InChI 1.03InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

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InChIKey

InChI 1.03RZRNAYUHWVFMIP-KTKRTIGZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3-dihydroxypropyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 2.0.62,3-bis(oxidanyl)propyl (~{Z})-octadec-9-enoate

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PDB entries

Showing all 7 items

6a94

6lgv

6lgy

6lgz

6lh0

6lh1

7qoa

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