Molecule ID: 6602379

IUPAC Name: 3-[(2Z)-2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid

Description: The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a sulfoglucobrassicin(1-).

SMILES: O=S(=O)(O)O/N=C(/Cc1cn(S(=O)(=O)O)c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch2][Ring1][=Branch2][/C][C][=C][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/b17-12-/t11-,13-,14+,15-,16+/m1/s1

Molecular Properties:
- Polar Surface Area: 268.0 Ų
- LogP: -1.0