3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-oxidanyl-nonadeca-3,5-dienyl]benzoic acid

Systemtic Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-oxidanyl-nonadeca-3,5-dienyl]benzoic acid Openeye Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxy-nonadeca-3,5-dienyl]benzoic acid CAS Name: 3-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxynonadeca-3,5-dienyl]benzoic acid IUPAC Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxynonadeca-3,5-dienyl]benzoic acid Traditional Name: 3-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxy-nonadeca-3,5-dienyl]benzoic acid Formula: C29H44O5S MolecularWeight: 504.72166

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC=CC(C(C1=CC=CC(=C1)C(=O)O)O)SCCC(=O)O

Isomeric SMILES

CCCCCCCCCCCCC/C=C/C=C/C(C(C1=CC=CC(=C1)C(=O)O)O)SCCC(=O)O

InChI

InChI=1S/C29H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(35-22-21-27(30)31)28(32)24-18-17-19-25(23-24)29(33)34/h14-20,23,26,28,32H,2-13,21-22H2,1H3,(H,30,31)(H,33,34)/b15-14+,20-16+