Urobilin
PubChem CID: 6433298
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | UROBILIN, G0OTH73Y0M, UROBILIN [MI], EINECS 217-456-3, UROBILIN IX.ALPHA., UROBILIN, (-)-, I-Urobilin, (-)-Urobilin, 21H-Biline-8,12-dipropanoic acid, 3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-, 1856-98-0, 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoic acid, UNII-G0OTH73Y0M, CHEBI:36378, 3,18-Diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid, 3-((2Z)-2-((3-(2-carboxyethyl)-5-(((2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl)-4-methyl-1H-pyrrol-2-yl)methylidene)-5-(((2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl)-4-methylpyrrol-3-yl)propanoic acid, UROBILIN IXALPHA, UROBILIN (*), SCHEMBL473220, CHEMBL3121626, 8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione, KDCCOOGTVSRCHX-UYMYUHGCSA-N, 3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid, Q41353, 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-5-keto-4-methyl-3-pyrrolin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(2S)-4-ethyl-5-keto-3-methyl-3-pyrrolin-2-yl]methyl]-4-methyl-pyrrol-3-yl]propionic acid |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C33H42N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDCCOOGTVSRCHX-UYMYUHGCSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -3.394 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.533 |
| Compound Name | Urobilin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.31 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.11651671162791 |
| Inchi | InChI=1S/C33H42N4O6/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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27-/m0/s1 |
| Smiles | CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all