(2S,3R)-2-azanyl-2-(hydroxymethyl)-12-oxidanylidene-3-sulfooxy-octadecanoic acid

Systemtic Name: (2S,3R)-2-azanyl-2-(hydroxymethyl)-12-oxidanylidene-3-sulfooxy-octadecanoic acid Openeye Name: (2S,3R)-2-amino-2-(hydroxymethyl)-12-oxo-3-sulfooxy-octadecanoic acid CAS Name: (2S,3R)-2-amino-2-(hydroxymethyl)-12-oxo-3-sulfooxyoctadecanoic acid IUPAC Name: (2S,3R)-2-amino-2-(hydroxymethyl)-12-oxo-3-sulfooxyoctadecanoic acid Traditional Name: (2S,3R)-2-amino-12-keto-2-methylol-3-sulfoxy-stearic acid Formula: C19H37NO8S MolecularWeight: 439.56398

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)CCCCCCCCC(C(CO)(C(=O)O)N)OS(=O)(=O)O

Isomeric SMILES

CCCCCCC(=O)CCCCCCCC[C@H]([C@@](CO)(C(=O)O)N)OS(=O)(=O)O

InChI

InChI=1S/C19H37NO8S/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(28-29(25,26)27)19(20,15-21)18(23)24/h17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26,27)/t17-,19+/m1/s1