Molecule ID: 51351713

IUPAC Name: (2S,3S,4S,5E)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4,5-dioxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid

Description: The molecule is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a member of oxidized luciferins. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an oxidized dinoflagellate luciferin(2-).

SMILES: C=CC1=C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C(=O)/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C

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

InChI: InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: 2.9