(E)-5-[2-azanyl-3-[carboxy(methyl)amino]-3-oxidanylidene-propyl]sulfanyl-4-oxidanyl-heptadec-6-enoic acid

Systemtic Name: (E)-5-[2-azanyl-3-[carboxy(methyl)amino]-3-oxidanylidene-propyl]sulfanyl-4-oxidanyl-heptadec-6-enoic acid Openeye Name: (E)-5-[2-amino-3-[carboxy(methyl)amino]-3-oxo-propyl]sulfanyl-4-hydroxy-heptadec-6-enoic acid CAS Name: (E)-5-[[2-amino-3-[carboxy(methyl)amino]-3-oxopropyl]thio]-4-hydroxy-6-heptadecenoic acid IUPAC Name: (E)-5-[2-amino-3-[carboxy(methyl)amino]-3-oxopropyl]sulfanyl-4-hydroxyheptadec-6-enoic acid Traditional Name: (E)-5-[[2-amino-3-[carboxy(methyl)amino]-3-keto-propyl]thio]-4-hydroxy-heptadec-6-enoic acid Formula: C22H40N2O6S MolecularWeight: 460.6278

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC=CC(C(CCC(=O)O)O)SCC(C(=O)N(C)C(=O)O)N

Isomeric SMILES

CCCCCCCCCC/C=C/C(C(CCC(=O)O)O)SCC(C(=O)N(C)C(=O)O)N

InChI

InChI=1S/C22H40N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-19(18(25)14-15-20(26)27)31-16-17(23)21(28)24(2)22(29)30/h12-13,17-19,25H,3-11,14-16,23H2,1-2H3,(H,26,27)(H,29,30)/b13-12+