Molecule ID: 91828230

IUPAC Name: [(2R,3S,4S)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-3,5-dioxo-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-6,9(17),10,12-tetraen-8-yl)pentyl] dihydrogen phosphate

Description: The molecule is a flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has a role as a cofactor and an Escherichia coli metabolite. It is an organic heterotetracyclic compound and a flavin mononucleotide. It derives from a FMNH2 and a D-ribitol 5-phosphate. It is a conjugate acid of a prenyl-FMNH2(2-).

SMILES: Cc1cc2c3c(c1C)C(C)(C)CCN3C1C(O)=NC(=O)N=C1N2C[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][Ring1][#Branch2][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][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][O]

InChI: InChI=1S/C22H31N4O9P/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/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/t13-,14+,17?,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: -1.0