OAG   

GtoPdb Ligand ID: 2436

Synonyms: 1-oleoyl-2-acetyl-sn-glycerol
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 21
Topological polar surface area 72.83
Molecular weight 398.3
XLogP 7.87
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)C)CO
Isomeric SMILES CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)C)CO
InChI InChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10+
InChI Key PWTCCMJTPHCGMS-ZHACJKMWSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2-acetyloxy-3-hydroxypropyl) (E)-octadec-9-enoate
Synonyms
1-oleoyl-2-acetyl-sn-glycerol
Database Links
CAS Registry No. 84746-00-9 (source: Scifinder)
GtoPdb PubChem SID 135651528
PubChem CID 5353264
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