Molecule ID: 134160261

IUPAC Name: (Z)-[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]sulfanylpent-4-enylidene]sulfamic acid

Description: The molecule is a glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a glucosinolic acid, a sulfoxide and a cinnamate ester. It derives from a glucoraphenin and a trans-sinapic acid.

SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(CCC=CS(C)=O)=N\S(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O

SELFIES: [C][O][C][=C][C][Branch2][Branch1][C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][S][/C][Branch1][#Branch2][C][C][C][=C][S][Branch1][C][C][=O][=N][\S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch1][O]

InChI: InChI=1S/C23H31NO13S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)38-17(24-40(31,32)33)6-4-5-9-39(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5?,24-17-/t16-,20-,21+,22-,23+,39?/m1/s1

Molecular Properties:
- Polar Surface Area: 272.0 Ų
- LogP: -0.6