[(E)-2-[2,3-bis(oxidanyl)propyl]-12-oxidanyl-octadec-9-enoyl] benzoate

Systemtic Name: [(E)-2-[2,3-bis(oxidanyl)propyl]-12-oxidanyl-octadec-9-enoyl] benzoate Openeye Name: [(E)-2-(2,3-dihydroxypropyl)-12-hydroxy-octadec-9-enoyl] benzoate CAS Name: benzoic acid [(E)-2-(2,3-dihydroxypropyl)-12-hydroxy-1-oxooctadec-9-enyl] ester IUPAC Name: [(E)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoyl] benzoate Traditional Name: benzoic acid [(E)-2-glyceryl-12-hydroxy-octadec-9-enoyl] ester Formula: C28H44O6 MolecularWeight: 476.64536

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC=CCCCCCCC(CC(CO)O)C(=O)OC(=O)C1=CC=CC=C1)O

Isomeric SMILES

CCCCCCC(C/C=C/CCCCCCC(CC(CO)O)C(=O)OC(=O)C1=CC=CC=C1)O

InChI

InChI=1S/C28H44O6/c1-2-3-4-14-19-25(30)20-15-9-7-5-6-8-11-18-24(21-26(31)22-29)28(33)34-27(32)23-16-12-10-13-17-23/h9-10,12-13,15-17,24-26,29-31H,2-8,11,14,18-22H2,1H3/b15-9+