Hmdb loader

Showing metabocard for Urolithin A (HMDB0013695)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-04-03 14:10:34 UTC
Update Date2020-11-09 23:19:12 UTC
HMDB IDHMDB0013695
Secondary Accession Numbers
  • HMDB13695
Metabolite Identification
Common NameUrolithin A
DescriptionUrolithin A belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review a significant number of articles have been published on Urolithin A.
Structure
Data?1582753143
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013695 (Urolithin A)


  Mrv1652303102016532D          

 17 19  0  0  0  0            999 V2000
   -1.0326   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    1.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013695 (Urolithin A)

HMDB0013695
     RDKit          3D
Urolithin A
 25 27  0  0  0  0  0  0  0  0999 V2000
    0.6214    3.4665   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    2.2837   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.9875   -0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    0.7569   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.5126   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -0.7718   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -1.0107   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.8326   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.5984   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.3182   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.0045    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.9817    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.6539    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    0.6371    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.9707    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.6308    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.2918    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    1.3403   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.9470   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -2.8031   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -2.4335    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.9943    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -1.4366    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.2642    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    2.6443    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  2  1  0
 10  4  1  0
 17 11  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0013695 (Urolithin A)


  Mrv1652303102016532D          

 17 19  0  0  0  0            999 V2000
   -1.0326   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    1.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013695

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H

> <INCHI_KEY>
RIUPLDUFZCXCHM-UHFFFAOYSA-N

> <FORMULA>
C13H8O4

> <MOLECULAR_WEIGHT>
228.2002

> <EXACT_MASS>
228.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.258403045305855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8-dihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.318196798

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9637712310585735

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.213762400702427

> <JCHEM_PKA_STRONGEST_BASIC>
-7.061837521358001

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.90090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-dihydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013695 (Urolithin A)

HMDB0013695
     RDKit          3D
Urolithin A
 25 27  0  0  0  0  0  0  0  0999 V2000
    0.6214    3.4665   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    2.2837   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.9875   -0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    0.7569   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.5126   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -0.7718   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -1.0107   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.8326   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.5984   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.3182   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.0045    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.9817    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.6539    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    0.6371    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.9707    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.6308    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.2918    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    1.3403   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.9470   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -2.8031   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -2.4335    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.9943    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -1.4366    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.2642    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    2.6443    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  2  1  0
 10  4  1  0
 17 11  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

PDB for HMDB0013695 (Urolithin A)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      -1.928  -0.328   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.388  -0.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.382   1.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.922   1.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.692  -0.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.922  -1.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.382  -1.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.232  -0.328   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.002   1.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.542   1.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.312  -0.328   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.852  -0.328   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.542  -1.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.002  -1.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.232   2.339   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.002   3.673   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.692   2.339   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    4                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
Download

3D PDB for HMDB0013695 (Urolithin A)

COMPND    HMDB0013695
HETATM    1  O1  UNL     1       0.621   3.467  -0.356  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.170   2.284  -0.280  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.090   1.987  -0.480  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.544   0.757  -0.398  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.884   0.513  -0.620  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.383  -0.772  -0.539  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.739  -1.011  -0.765  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.523  -1.833  -0.230  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.187  -1.598  -0.007  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.702  -0.318  -0.090  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.624  -0.005   0.120  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.526  -0.982   0.425  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.876  -0.654   0.638  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.326   0.637   0.547  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.671   0.971   0.758  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.432   1.631   0.240  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.098   1.292   0.032  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.553   1.340  -0.861  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.093  -1.947  -0.704  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.992  -2.803  -0.187  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.561  -2.434   0.226  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.203  -1.994   0.503  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.573  -1.437   0.878  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.359   0.264   0.986  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.771   2.644   0.166  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    8    8
CONECT    7   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   16
CONECT   15   24
CONECT   16   17   17   25
END
Download

SMILES for HMDB0013695 (Urolithin A)

OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2
Download

INCHI for HMDB0013695 (Urolithin A)

InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,8-Dihydroxy-6H-dibenzo(b,D)pyran-6-oneHMDB
3,8-dihydroxy-6H-benzo[c]chromen-6-oneHMDB
3,8-dihydroxy-urolithinHMDB
Chemical FormulaC13H8O4
Average Molecular Weight228.2002
Monoisotopic Molecular Weight228.042258744
IUPAC Name3,8-dihydroxy-6H-benzo[c]chromen-6-one
Traditional Name3,8-dihydroxybenzo[c]chromen-6-one
CAS Registry Number1143-70-0
SMILES
OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2
InChI Identifier
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
InChI KeyRIUPLDUFZCXCHM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Isocoumarin
  • Benzopyran
  • 1-benzopyran
  • 2-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.16ALOGPS
logP2.32ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.21ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.9 m³·mol⁻¹ChemAxon
Polarizability22.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.86531661259
DarkChem[M-H]-150.81731661259
DeepCCS[M+H]+153.1530932474
DeepCCS[M-H]-150.79230932474
DeepCCS[M-2H]-183.81130932474
DeepCCS[M+Na]+159.24430932474
AllCCS[M+H]+149.232859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+153.132859911
AllCCS[M+Na]+154.232859911
AllCCS[M-H]-150.532859911
AllCCS[M+Na-2H]-149.832859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Urolithin AOC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O23701.7Standard polar33892256
Urolithin AOC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O22408.0Standard non polar33892256
Urolithin AOC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O22706.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Urolithin A,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=CC=C122647.1Semi standard non polar33892256
Urolithin A,1TMS,isomer #2C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=CC(O)=CC=C122655.5Semi standard non polar33892256
Urolithin A,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C122769.5Semi standard non polar33892256
Urolithin A,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=CC=C122858.0Semi standard non polar33892256
Urolithin A,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=CC(O)=CC=C122870.1Semi standard non polar33892256
Urolithin A,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C123202.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Urolithin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fai-0980000000-794e7711dd60a731dd652017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Urolithin A GC-MS (2 TMS) - 70eV, Positivesplash10-00di-5169000000-c16bd42945ba6a7b57232017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Urolithin A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 10V, Positive-QTOFsplash10-004i-0090000000-1cfecfbcd459b8f927aa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 20V, Positive-QTOFsplash10-004i-0190000000-1fb96de3cadd65f744452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 40V, Positive-QTOFsplash10-052s-0910000000-f66d25e749ba2d69c3ab2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 10V, Negative-QTOFsplash10-004i-0190000000-637b053a07946e3af2362015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 20V, Negative-QTOFsplash10-004i-0390000000-e87f1d5246d5b9e763da2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 40V, Negative-QTOFsplash10-001i-0910000000-11d70b77e5008c99715d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 10V, Positive-QTOFsplash10-004i-0090000000-02cbe499adea44a396272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 20V, Positive-QTOFsplash10-004i-0090000000-ca73ea1f706aac82d0ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 40V, Positive-QTOFsplash10-0kmr-0920000000-0d73ab6b0c4deb404c6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 10V, Negative-QTOFsplash10-004i-0090000000-d8e725b6742766a16bb52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 20V, Negative-QTOFsplash10-004i-0090000000-d8e725b6742766a16bb52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin A 40V, Negative-QTOFsplash10-007k-0900000000-f4e034446778df31e9b72021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 1038 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 1038 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothInflammatory bowel disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Metastatic melanoma		 details
Associated Disorders and Diseases
Disease References
Inflammatory bowel disease
  1. Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
Metastatic melanoma
  1. Frankel AE, Coughlin LA, Kim J, Froehlich TW, Xie Y, Frenkel EP, Koh AY: Metagenomic Shotgun Sequencing and Unbiased Metabolomic Profiling Identify Specific Human Gut Microbiota and Metabolites Associated with Immune Checkpoint Therapy Efficacy in Melanoma Patients. Neoplasia. 2017 Oct;19(10):848-855. doi: 10.1016/j.neo.2017.08.004. Epub 2017 Sep 15. [PubMed:28923537 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029999
KNApSAcK IDC00053884
Chemspider ID4589709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUrolithin A
METLIN IDNot Available
PubChem Compound5488186
PDB IDNot Available
ChEBI ID1280327
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Urolithin A → 3,4,5-trihydroxy-6-({3-hydroxy-6-oxo-6H-benzo[c]chromen-8-yl}oxy)oxane-2-carboxylic aciddetails
Urolithin A → Urolithin A-3-O-glucuronidedetails