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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 15:00:07 UTC

Update Date

2020-11-09 23:29:33 UTC

HMDB ID

HMDB0029218

Secondary Accession Numbers

HMDB29218

Metabolite Identification

Common Name

Urolithin C

Description

Urolithin C, also known as urolithin-C, 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 very few articles have been published on Urolithin C.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303102016542D          

 18 20  0  0  0  0            999 V2000
   -2.4353    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    1.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.2444    0.0000 O   0  0  0  0  0  0  0  0  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  9  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  7  2  0  0  0  0
 13  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 10 15  2  0  0  0  0
  1  2  1  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029218

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5,14-16H

> <INCHI_KEY>
HHXMEXZVPJFAIJ-UHFFFAOYSA-N

> <FORMULA>
C13H8O5

> <MOLECULAR_WEIGHT>
244.1996

> <EXACT_MASS>
244.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.211163805124166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8,9-trihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.0146314763333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.969847242193279

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.271662662636823

> <JCHEM_PKA_STRONGEST_BASIC>
-6.417792450207522

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
62.881800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,9-trihydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      -4.546   0.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.546   1.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.880   2.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.213   1.996   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.213   0.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.880  -0.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.212  -1.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.212  -0.314   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.880  -1.854   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.546  -2.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.545  -1.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.545  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.879   0.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.878  -2.624   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.546  -4.164   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.789  -2.624   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.547   2.766   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.789   0.456   0.000  0.00  0.00           O+0
CONECT    1    6    8    2                                                  
CONECT    2    3    1                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9    1                                                  
CONECT    7   10   14    8                                                  
CONECT    8    1    7   13                                                  
CONECT    9    6   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13    8   12                                                       
CONECT   14    7   11                                                       
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17    4                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0029218
HETATM    1  O1  UNL     1       0.676   3.333   0.830  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.171   2.222   0.526  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.116   2.108   0.322  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.678   0.968   0.003  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.034   0.847  -0.213  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.659  -0.331  -0.548  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.034  -0.415  -0.759  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.843  -1.437  -0.666  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.480  -1.374  -0.462  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.895  -0.178  -0.128  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.481  -0.114   0.078  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.306  -1.201  -0.034  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.663  -1.081   0.181  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.520  -2.162   0.074  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.208   0.148   0.516  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.567   0.296   0.738  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.375   1.242   0.629  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.003   1.135   0.414  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.649   1.733  -0.113  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.421  -0.267  -1.690  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.349  -2.375  -0.934  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.920  -2.279  -0.573  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.923  -2.164  -0.291  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.506  -2.079   0.230  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.949   1.195   0.980  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.728   2.233   0.887  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6   19
CONECT    6    7    8    8
CONECT    7   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   23
CONECT   13   14   15   15
CONECT   14   24
CONECT   15   16   17
CONECT   16   25
CONECT   17   18   18   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Urolithin-C	HMDB
3,8,9-trihydroxy-6H-benzo[c]chromen-6-one	HMDB
3,8,9-trihydroxy-urolithin	HMDB
Trihydroxyurolithin	HMDB

Chemical Formula

C₁₃H₈O₅

Average Molecular Weight

244.1996

Monoisotopic Molecular Weight

244.037173366

IUPAC Name

3,8,9-trihydroxy-6H-benzo[c]chromen-6-one

Traditional Name

3,8,9-trihydroxybenzo[c]chromen-6-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5,14-16H

InChI Key

HHXMEXZVPJFAIJ-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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Isocoumarin
Benzopyran
2-benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 17090147)

Cellular substructure

Membrane (HMDB: HMDB0029218)
Cell membrane (HMDB: HMDB0029218)

Excreta

Biofluid or Excreta

Urine (PMID: 17090147)

Source

Endogenous

Endogenous (HMDB: HMDB0029218)

Plant

Plant (HMDB: HMDB0029218)

Exogenous

Food

Nut

Nuts (HMDB: HMDB0029218)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0029218)

Fruit

Berries (HMDB: HMDB0029218)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0029218)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.01	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.27	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	62.88 m³·mol⁻¹	ChemAxon
Polarizability	23.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.397	31661259
DarkChem	[M-H]-	153.468	31661259
DeepCCS	[M+H]+	157.819	30932474
DeepCCS	[M-H]-	155.461	30932474
DeepCCS	[M-2H]-	188.412	30932474
DeepCCS	[M+Na]+	163.912	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	153.1	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.57 minutes	32390414
Predicted by Siyang on May 30, 2022	11.12 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	45.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1458.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	145.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	384.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	388.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	726.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	297.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1311.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	591.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	379.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	281.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin C	OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2	3993.5	Standard polar	33892256
Urolithin C	OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2	2642.5	Standard non polar	33892256
Urolithin C	OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2	2876.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urolithin C,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=C(O)C=C12	2879.9	Semi standard non polar	33892256
Urolithin C,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O)C=C1OC2=O	2837.7	Semi standard non polar	33892256
Urolithin C,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(O)=CC=C12	2836.0	Semi standard non polar	33892256
Urolithin C,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C=C12	2903.9	Semi standard non polar	33892256
Urolithin C,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C=C12	2918.6	Semi standard non polar	33892256
Urolithin C,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC2=O	2761.9	Semi standard non polar	33892256
Urolithin C,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	2821.8	Semi standard non polar	33892256
Urolithin C,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=C(O)C=C12	3098.7	Semi standard non polar	33892256
Urolithin C,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O)C=C1OC2=O	3089.5	Semi standard non polar	33892256
Urolithin C,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(O)=CC=C12	3097.4	Semi standard non polar	33892256
Urolithin C,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	3383.3	Semi standard non polar	33892256
Urolithin C,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	3397.8	Semi standard non polar	33892256
Urolithin C,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC2=O	3280.5	Semi standard non polar	33892256
Urolithin C,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3563.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i03-0290000000-049d87f702ddc51f027f	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin C GC-MS (3 TMS) - 70eV, Positive	splash10-00ds-3009400000-046d41b43ff0f1903b0b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 10V, Positive-QTOF	splash10-0002-0090000000-0246cd4c7b3450303a27	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 20V, Positive-QTOF	splash10-0002-0090000000-e572d704e2966dad8455	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 40V, Positive-QTOF	splash10-0ufr-1490000000-b72d0c5bd8e416f8719e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 10V, Negative-QTOF	splash10-0006-0190000000-b89cf854b2eecb684713	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 20V, Negative-QTOF	splash10-0006-0290000000-32ccba612591f69deb1f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 40V, Negative-QTOF	splash10-0002-0930000000-337e57dd699433d0920f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 10V, Positive-QTOF	splash10-0002-0090000000-375ead9ffd42ab31b405	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 20V, Positive-QTOF	splash10-0002-0090000000-375ead9ffd42ab31b405	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 40V, Positive-QTOF	splash10-1070-0950000000-eb8f61c7ccd3effcfa6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 10V, Negative-QTOF	splash10-0006-0090000000-9b916dc13378b5552663	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 20V, Negative-QTOF	splash10-0006-0090000000-8a1163ae126b7105ee1e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 40V, Negative-QTOF	splash10-03kc-0980000000-9ddc696bbfa9a41e5eaa	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1040	17090147	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1040	16988113	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1040	17090147	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1040	16988113	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029963

KNApSAcK ID

C00053886

Chemspider ID

25941971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60198001

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not 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 C → 6-({3,8-dihydroxy-6-oxo-6H-benzo[c]chromen-9-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Urolithin C → 6-({3,9-dihydroxy-6-oxo-6H-benzo[c]chromen-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Urolithin C → Urolithin C 3-glucuronide	details

Showing metabocard for Urolithin C (HMDB0029218)

MOL for HMDB0029218 (Urolithin C)

3D MOL for HMDB0029218 (Urolithin C)

3D SDF for HMDB0029218 (Urolithin C)

3D-SDF for HMDB0029218 (Urolithin C)

PDB for HMDB0029218 (Urolithin C)

3D PDB for HMDB0029218 (Urolithin C)

SMILES for HMDB0029218 (Urolithin C)

INCHI for HMDB0029218 (Urolithin C)

Structure for HMDB0029218 (Urolithin C)

3D Structure for HMDB0029218 (Urolithin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions