Molecule ID: 122391263

IUPAC Name: (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid

Description: The molecule is a tricarboxylic acid that is hexa-2,4-dienedioic acid which is substituted at position 3 by a 2-carboxy-1-hydroxyethyl group (the 2Z,4E isomer; a mixture of isomers at the carbon bearing the alcoholic hydroxy group). It has been produced from trans-caffeic acid using Aspergillus niger, but the conversion rate was increased 3.5 times by using a coculture of Streptomyces coelicolor and Aspergillus niger. It has a role as an Aspergillus metabolite. It is a tricarboxylic acid, a secondary alcohol and an olefinic compound.

SMILES: O=C(O)/C=C(/C=C/C(=O)O)C(O)CC(=O)O

SELFIES: [O][=C][Branch1][C][O][/C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H10O7/c10-6(4-9(15)16)5(3-8(13)14)1-2-7(11)12/h1-3,6,10H,4H2,(H,11,12)(H,13,14)(H,15,16)/b2-1+,5-3-

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -0.9