Molecule ID: 134160262

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-hydroxy-8-methylsulfanyloctanimidothioate

Description: The molecule is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 7-(methylsulfanyl)heptyl. It has a role as an Arabidopsis thaliana metabolite.

SMILES: CSCCCCCCCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][S][C][C][C][C][C][C][C][C][=Branch1][Ring1][=N][O][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/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3/t10-,12-,13+,14-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: 1.5