Molecule ID: 136661771

IUPAC Name: [(2R,3S,4S)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-5-oxido-3-oxo-4,6,8-triaza-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),10,12-hexaen-8-yl)pentyl] phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It derives from a FMN(3-). It is a conjugate base of a prenyl-FMN.

SMILES: Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c([O-])nc([O-])nc1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O

SELFIES: [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=N+1][Ring1][#Branch2][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O-1][N][=C][Ring1][Branch2][N][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]

InChI: InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p-2/t13-,14+,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: -1.5