4-[2,2-bis(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propoxy]-4-oxidanylidene-2-sulfo-butanoic acid

Systemtic Name: 4-[2,2-bis(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propoxy]-4-oxidanylidene-2-sulfo-butanoic acid Openeye Name: 4-[2,2-bis(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propoxy]-4-oxo-2-sulfo-butanoic acid CAS Name: 4-[2,2-bis(hydroxymethyl)-3-[(9Z,12Z)-1-oxooctadeca-9,12-dienoxy]propoxy]-4-oxo-2-sulfobutanoic acid IUPAC Name: 4-[2,2-bis(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-4-oxo-2-sulfobutanoic acid Traditional Name: 4-[2,2-dimethylol-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propoxy]-4-keto-2-sulfo-butyric acid Formula: C27H46O11S MolecularWeight: 578.71254

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CC(C(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)37-21-27(19-28,20-29)22-38-25(31)18-23(26(32)33)39(34,35)36/h6-7,9-10,23,28-29H,2-5,8,11-22H2,1H3,(H,32,33)(H,34,35,36)/b7-6-,10-9-