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- ChemComp-78M: (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 78M
NameName: (2S)-2,3-dihydroxypropyl(7Z)-pentadec-7-enoate / Synonyms: 7.8 MONOACYLGLYCEROL

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Chemical information

Composition
Formula: C18H34O4 / Number of atoms: 56 / Formula weight: 314.46 / Formal charge: 0
Others

4afk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 78M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AFK
History
Create componentJan 19, 2012
Initial releaseFeb 1, 2013
Other modificationMay 9, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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(OCC(O)CO)CCCCC\C=C/CCCCCCC
CACTVS 3.370CCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCC=CCCCCCC(=O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.7.6CCCCCCC/C=C\CCCCCC(=O)OC[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m0/s1

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InChIKey

InChI 1.03BJMLBVHMHXYQFS-JJEJIETFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate
OpenEye OEToolkits 1.7.6[(2S)-2,3-bis(oxidanyl)propyl] (Z)-pentadec-7-enoate

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