Molecule ID: 46931060

IUPAC Name: azanide;3-carboxy-3-hydroxyhexanedioate;iron;sulfanide;vanadium

Description: The molecule is a 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.

SMILES: O=C([O-])CCC(O)(CC(=O)[O-])C(=O)[O-].S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[V]

SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[S].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[V]

InChI: InChI=1S/C7H10O7.7Fe.H2N.9H2S.V/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;10*1H2;/q;;;;;;;;-1;;;;;;;;;;/p-11

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: nan