2-[[(E)-octadec-9-enyl]-(4-oxidanyl-4-oxidanylidene-3-sulfo-butanoyl)amino]butanedioic acid

Systemtic Name: 2-[[(E)-octadec-9-enyl]-(4-oxidanyl-4-oxidanylidene-3-sulfo-butanoyl)amino]butanedioic acid Openeye Name: 2-[(4-hydroxy-4-oxo-3-sulfo-butanoyl)-[(E)-octadec-9-enyl]amino]butanedioic acid CAS Name: 2-[(4-hydroxy-1,4-dioxo-3-sulfobutyl)-[(E)-octadec-9-enyl]amino]butanedioic acid IUPAC Name: 2-[(4-hydroxy-4-oxo-3-sulfobutanoyl)-[(E)-octadec-9-enyl]amino]butanedioic acid Traditional Name: 2-[(4-hydroxy-4-keto-3-sulfo-butanoyl)-[(E)-octadec-9-enyl]amino]succinic acid Formula: C26H45NO10S MolecularWeight: 563.7012

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)CC(C(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)CC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H45NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37/h9-10,21-22H,2-8,11-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)/b10-9+