MiMeDB: Showing metabocard for Bilirubin diglucuronide (MMDBc0029708)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:38:26 UTC

Update Date

2022-08-31 17:12:53 UTC

Metabolite ID

MMDBc0029708

Metabolite Identification

Common Name

Bilirubin diglucuronide

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

MOL SDF PDB SMILES InChI


  Mrv1572004251618222D          

 79 84  0  0  1  0            999 V2000
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M  END


  Mrv1572004251618222D          

 79 84  0  0  1  0            999 V2000
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 49 40  2  0  0  0  0
 50 30  2  0  0  0  0
 51 31  2  0  0  0  0
 32 52  1  6  0  0  0
 33 53  1  6  0  0  0
 34 54  1  1  0  0  0
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 37 57  1  1  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0029708

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C1=C(C)C(CCC(=O)O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(CC2=C(CCC(=O)O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(C)=C(N2)C(\[H])=C2/N=C(O)C(C)=C2C=C)N1)=C1/N=C(O)C(C=C)=C1C

> <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-GIDSPALLSA-N

> <FORMULA>
C45H52N4O18

> <MOLECULAR_WEIGHT>
936.921

> <EXACT_MASS>
936.32766085

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
97.17484226881078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-1.6701847228757458

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.398018524706614

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8954638023382895

> <JCHEM_PKA_STRONGEST_BASIC>
4.3953747593091315

> <JCHEM_POLAR_SURFACE_AREA>
363.80000000000007

> <JCHEM_REFRACTIVITY>
234.53660000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
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HETATM    2  C   UNK     0      -2.797  18.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.841  15.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.481  15.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.783   5.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.000   0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.758   2.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.131  17.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.758  14.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.819   9.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.438  15.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.139  10.579   0.000  0.00  0.00           C+0
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HETATM   14  C   UNK     0      -9.433   5.886   0.000  0.00  0.00           C+0
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HETATM   16  C   UNK     0      -5.376  14.880   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.107  13.664   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.878   7.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.320   2.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.289   3.146   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.131  15.785   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.614  13.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.354   8.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.337  12.330   0.000  0.00  0.00           C+0
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HETATM   26  C   UNK     0      -4.901  13.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.059   4.479   0.000  0.00  0.00           C+0
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HETATM   29  C   UNK     0     -11.108   9.502   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.582  16.911   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.604  11.055   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.231  21.984   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.173  15.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.695  21.509   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -20.318  13.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.086  20.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.709  14.543   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.016  20.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.997  12.483   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.727   2.628   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.885  14.880   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.480  19.526   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.142  11.452   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.407  19.448   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.388  13.037   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -8.368  11.186   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -9.862   8.597   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -3.361  13.415   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -11.566   4.159   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0     -13.047  16.435   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -16.748  10.024   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.911  23.491   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -19.493  16.526   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -15.840  22.539   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -21.782  14.465   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.622  21.430   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -16.564  15.574   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -13.060   1.858   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.420  15.355   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -16.800  18.020   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -17.625  20.557   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -20.822   9.946   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -22.607  11.928   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -11.262  18.417   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -15.924  12.561   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -13.871  18.972   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -18.533  12.007   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0      -5.179  10.762   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.902   6.047   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0     -14.375  23.015   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0     -20.638  15.495   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -16.160  21.033   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0     -21.462  12.958   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.942  19.923   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -16.244  14.068   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -13.551  20.478   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -18.853  13.513   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0     -12.727  17.941   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0     -17.068  11.531   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7    1   20                                                       
CONECT    8    2   21                                                       
CONECT    9   11   22                                                       
CONECT   10   12   23                                                       
CONECT   11    9   30                                                       
CONECT   12   10   31                                                       
CONECT   13   24   26   68                                                  
CONECT   14   25   27   69                                                  
CONECT   15   28   29                                                       
CONECT   16    3   21   26                                                  
CONECT   17    4   22   24                                                  
CONECT   18    5   23   25                                                  
CONECT   19    6   20   40                                                  
CONECT   20    7   19   27                                                  
CONECT   21    8   16   41                                                  
CONECT   22    9   17   28                                                  
CONECT   23   10   18   29                                                  
CONECT   24   13   17   46                                                  
CONECT   25   14   18   47                                                  
CONECT   26   13   16   48                                                  
CONECT   27   14   20   49                                                  
CONECT   28   15   22   46                                                  
CONECT   29   15   23   47                                                  
CONECT   30   11   50   64                                                  
CONECT   31   12   51   65                                                  
CONECT   32   34   36   52   70                                             
CONECT   33   35   37   53   71                                             
CONECT   34   32   38   54   72                                             
CONECT   35   33   39   55   73                                             
CONECT   36   32   44   56   74                                             
CONECT   37   33   45   57   75                                             
CONECT   38   34   42   66   76                                             
CONECT   39   35   43   67   77                                             
CONECT   40   19   49   58                                                  
CONECT   41   21   48   59                                                  
CONECT   42   38   60   61                                                  
CONECT   43   39   62   63                                                  
CONECT   44   36   64   66   78                                             
CONECT   45   37   65   67   79                                             
CONECT   46   24   28                                                       
CONECT   47   25   29                                                       
CONECT   48   26   41                                                       
CONECT   49   27   40                                                       
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   40                                                            
CONECT   59   41                                                            
CONECT   60   42                                                            
CONECT   61   42                                                            
CONECT   62   43                                                            
CONECT   63   43                                                            
CONECT   64   30   44                                                       
CONECT   65   31   45                                                       
CONECT   66   38   44                                                       
CONECT   67   39   45                                                       
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

Synonyms

Value	Source
(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-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Molecular Formula

C₄₅H₅₂N₄O₁₈

Average Mass

936.921

Monoisotopic Mass

936.32766085

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]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

17459-92-6

SMILES

[H]\C(C1=C(C)C(CCC(=O)O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(CC2=C(CCC(=O)O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(C)=C(N2)C(\[H])=C2/N=C(O)C(C)=C2C=C)N1)=C1/N=C(O)C(C=C)=C1C

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-GIDSPALLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Bilirubins

Direct Parent

Bilirubins

Alternative Parents

Substituents

Bilirubin skeleton
O-glucuronide
1-o-glucuronide
Tetracarboxylic acid or derivatives
Glucuronic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Monosaccharide
Oxane
Pyran
Substituted pyrrole
Fatty acyl
Hydroxy acid
Pyrroline
Pyrrole
Heteroaromatic compound
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid ester
Lactam
Carboxamide group
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Polyol
Organic oxide
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	1.62	ALOGPS
logP	-1.7	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	363.8 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	234.54 m³·mol⁻¹	ChemAxon
Polarizability	97.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02bf-0200040904-0aad698e50f8f226d8e4	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016u-0400090802-f9b0ba03a90c25bf95d0	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1310095131-5000b253411c455fae88	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0200025912-dfa3fd1b31da43fe8067	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00mo-2900021823-e4e0482cf496fc71c349	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r7-6900003540-27b315f0ec404a25b754	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Kidney
Liver

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000386	Bilirubin diglucuronide	Bilirubin diglucuronide	Solute carrier organic anion transporter family, member 1b1	Bilirubin Beta-Diglucuronide Transport via Bicarbonate Antiport	VMH	10358072 12507753 9334206
MMDBr0000387	Adenosine triphosphate	ADP	Atp-binding cassette, sub-family c (cftr/mrp), member 1	Bilirubin Beta-Diglucuronide Transport Mdr	VMH	30371894
MMDBr0000388	Bilirubin diglucuronide	Bilirubin diglucuronide	Not Available	Glucuronidated Compound Transport	VMH	30371894
MMDBr0002329	Bilirubin	Bilirubin diglucuronide	Udp glucuronosyltransferase 1 family, polypeptide a1	UDP-Glucuronosyltransferase 1-10 Precursor, Microsomal	VMH	15117964 9295054
MMDBr0002726	Adenosine triphosphate	ADP	Atp-binding cassette, sub-family c (cftr/mrp), member 3	ATP-Binding Cassette (ABC) Tcdb:3.A.1.208.9	VMH	16847695 16983557
MMDBr0003598	Bilirubin diglucuronide	Bilirubin diglucuronide	Solute carrier organic anion transporter family, member 1b1	Resistance-Nodulation-Cell Division (Rnd) Tcdb:2.A.60.1.5	VMH	11076394 11076396 14579113
MMDBr0003620	Bilirubin diglucuronide	Bilirubin diglucuronide	Solute carrier organic anion transporter family, member 1b1	Resistance-Nodulation-Cell Division (Rnd) Tcdb:2.A.60.1.5	VMH	11076396 14579113
MMDBr0003621	Bilirubin diglucuronide	Bilirubin diglucuronide	Solute carrier organic anion transporter family, member 1b1	Resistance-Nodulation-Cell Division (Rnd) Tcdb:2.A.60.1.5	VMH	11076396 14579113
MMDBr0003704	Bilirubin diglucuronide	Bilirubin diglucuronide	Solute carrier family 22, member 10	Organic Anion Transporter 5 Utilized Transport	VMH	11023036 12739169 12856180 12883891 1554704 18021224 4553030 793184 8725559 8781017
MMDBr0005431	Mono(Glucosyluronic Acid)Bilirubin	Bilirubin diglucuronide	Udp glucuronosyltransferase 1 family, polypeptide a1	Bilirubin Di-Glucuronide Production	VMH	30371894
MMDBr0010303	Bilirubin diglucuronide	Mono(Glucosyluronic Acid)Bilirubin	Not Available	Bilirubin-Glucuronoside:Bilirubin-Glucuronoside D-Glucuronosyltransferase	VMH; KEGG	30371894
MMDBr0018401	Water	Benzyl alcohol	Beta-glucuronidase		PathBank	31602464
MMDBr0019752	Bilirubin	Uridine 5'-diphosphate	Not Available		PathBank	31602464
MMDBr0019753	Water	D-Urobilinogen	Not Available		PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Kidney	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0003325

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bilirubin diglucuronide

METLIN ID

Not Available

PubChem Compound

57515149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Bilirubin diglucuronide (MMDBc0029708)

MOL for #<Metabolite:0x00007fa50bd6bd40>

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3D-SDF for #<Metabolite:0x00007fa50bd6bd40>

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3D Structure for #<Metabolite:0x00007fa50bd6bd40>