Molecule ID: 656506

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate

Description: The molecule is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is an indolylmethylglucosinolic acid and an indolyl carbohydrate. It is a conjugate acid of a glucobrassicin(1-).

SMILES: O=S(=O)(O)ON=C(Cc1c[nH]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][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][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/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: -0.1