Molecule ID: 3081416

IUPAC Name: (3S,3aR,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one

Description: The molecule is an indolyl carbohydrate that consists of (3aS,6S,6aR)-3,3a,6-trihydroxy-3-tetrahydrofuro[3,2-b]furan-2-one in which position 3 is substituted by an indol-3-ylmethyl group. Formed from indole-3-carbinol and ascorbic acid in brassica vegetables. It has a role as a metabolite. It derives from a L-ascorbic acid.

SMILES: O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12

SELFIES: [O][=C][O][C@@H1][C@@H1][Branch1][C][O][C][O][C@][Ring1][=Branch1][Branch1][C][O][C][Ring1][#Branch2][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: -0.5