Molecule ID: 46931084

IUPAC Name: (2S,3S,4S,5R,6S)-6-[3-[2-[[3-(2-carboxylatoethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a mono(glucosyluronic acid)bilirubin.

SMILES: C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)[O-])c2C)N=C1O

SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][=Branch1][P][=C][\C][NH1][C][Branch2][Branch1][O][C][C][NH1][C][Branch1][P][/C][=C][/N][=C][Branch1][C][O-1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][N][C][N][=C][Ring2][Branch1][Ring2][O]

InChI: InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1

Molecular Properties:
- Polar Surface Area: 266.0 Ų
- LogP: 2.6