biliverdin   Click here for help

GtoPdb Ligand ID: 5153

Comment: There is some ambiguity in the literature and on online resources as to the exact stereochemisitry of biliverdin. The structure shown here matches that linked to above in PubChem, but may be different to that shown in the other resources linked to. Other common representations are: CID 5280353, CID 6183357 and CID 5315455.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 11
Topological polar surface area 160.95
Molecular weight 582.25
XLogP 2.71
No. Lipinski's rules broken 1
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Canonical SMILES C=CC1=C(C)C(=NC1=O)C=c1[nH]c(=Cc2[nH]c(c(c2CCC(=O)O)C)C=C2NC(=O)C(=C2C=C)C)c(c1C)CCC(=O)O
Isomeric SMILES C=CC1=C(C)C(=NC1=O)/C=c\1/[nH]/c(=C\c2[nH]c(c(c2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)/c(c1C)CCC(=O)O
InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15-
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Molecular structure representations generated using Open Babel