Showing Metabocard for bilirubin IXalpha bis-beta-D-glucuronoside (BASm0003486)
| Common Name | Bilirubin ixalpha bis-beta-d-glucuronoside |
|---|---|
| Description | Bilirubin diglucuronide is a water soluble version of bilirubin. E. coli living in the mammalian gut can use this compound as a substrate for growth. Bilirubin glucuronides are water-soluble. |
| Structure | |
| Molecular Formula | C45H52N4O18 |
| Average Mass | 936.92100 |
| Monoisotopic Mass | 936.32766 |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Traditional Name | (2s,3s,4s,5r,6s)-6-{[3-(2-{[3-(3-{[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2e)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methyl}-5-{[(2e)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]m |
| CAS Registry Number | 17459-92-6 |
| SMILES | C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=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[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2C)NC1=O |
| InChI Identifier | InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 |
| InChI Key | SCJLWMXOOYZBTH-BTVQFETGSA-N |
| CHEBI ID | CHEBI:58471 |
| HMDB ID | HMDB03325 |
| State | Solid |
| Water Solubility | 4.67e-02 g/l |
| logP | 1.62 |
| logS | -4.30 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 18 |
| Hydrogen Donor Count | 12 |
| Polar Surface Area | 363.8 Ų |
| Rotatable Bond Count | 18 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 234.54 m³·mol⁻¹ |
| Polarizability | 97.31 |