2-[(E)-12-oxidanyloctadec-9-enoyl]-2-sulfo-butanedioate

Systemtic Name: 2-[(E)-12-oxidanyloctadec-9-enoyl]-2-sulfo-butanedioate Openeye Name: 2-[(E)-12-hydroxyoctadec-9-enoyl]-2-sulfo-butanedioate CAS Name: 2-[(E)-12-hydroxy-1-oxooctadec-9-enyl]-2-sulfobutanedioate IUPAC Name: 2-[(E)-12-hydroxyoctadec-9-enoyl]-2-sulfobutanedioate Traditional Name: 2-[(E)-12-hydroxyoctadec-9-enoyl]-2-sulfo-succinate Formula: C22H36O9S-2 MolecularWeight: 476.58084

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC=CCCCCCCCC(=O)C(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O)O

Isomeric SMILES

CCCCCCC(C/C=C/CCCCCCCC(=O)C(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O)O

InChI

InChI=1S/C22H38O9S/c1-2-3-4-11-14-18(23)15-12-9-7-5-6-8-10-13-16-19(24)22(21(27)28,17-20(25)26)32(29,30)31/h9,12,18,23H,2-8,10-11,13-17H2,1H3,(H,25,26)(H,27,28)(H,29,30,31)/p-2/b12-9+