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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 15:00:09 UTC

Update Date

2022-03-07 03:17:33 UTC

HMDB ID

HMDB0029219

Secondary Accession Numbers

HMDB29219

Metabolite Identification

Common Name

Urolithin D

Description

Urolithin D, also known as urolithin-D, belongs to the class of organic compounds known as 7,8-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at the C7- and C8-positions of the coumarin skeleton, respectively. Based on a literature review very few articles have been published on Urolithin D.

Structure

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


  Mrv0541 09081214492D          

 19 21  0  0  0  0            999 V2000
   -3.0348   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -3.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -4.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 14  1  0  0  0  0
  1  6  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5 17  2  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029219

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O6/c14-8-2-1-5-6-3-9(15)10(16)4-7(6)13(18)19-12(5)11(8)17/h1-4,14-17H

> <INCHI_KEY>
NEZDQSKPNPRYAW-UHFFFAOYSA-N

> <FORMULA>
C13H8O6

> <MOLECULAR_WEIGHT>
260.199

> <EXACT_MASS>
260.032087988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.131212088370724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.3610661546666667

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.104462942781042

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.321175362451282

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6861324184763875

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
64.86270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,8,9-tetrahydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-12         0                                  
HETATM    1  C   UNK     0      -5.665  -4.716   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.205  -4.716   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.975  -6.050   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.205  -7.384   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.665  -7.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.895  -6.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.515  -6.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.285  -4.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.515  -3.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.975  -3.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.355  -6.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.585  -4.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.355  -3.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.895  -3.383   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.266  -2.294   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.045  -4.716   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.576  -8.473   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -11.825  -4.716   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -10.604  -7.139   0.000  0.00  0.00           O+0
CONECT    1    2   14    6                                                  
CONECT    2    1   10    3                                                  
CONECT    3    4    2    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    1   11                                                  
CONECT    7    3    8   19                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9                                                       
CONECT   11    6   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14    1   13                                                       
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17    5                                                            
CONECT   18    8                                                            
CONECT   19    7                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0029219
HETATM    1  O1  UNL     1       0.919  -3.226  -1.255  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.426  -2.143  -0.842  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.869  -1.972  -0.831  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.476  -0.889  -0.423  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.877  -0.808  -0.453  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.608  -1.901  -0.926  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.496   0.327  -0.025  1.00  0.00           C  
HETATM    8  O4  UNL     1      -4.858   0.424  -0.047  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.740   1.391   0.436  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.362   1.338   0.477  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.738   0.187   0.042  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.644   0.101   0.070  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.445   1.125   0.517  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.812   0.963   0.513  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.663   1.991   0.964  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.360  -0.221   0.061  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.752  -0.392   0.055  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.571  -1.257  -0.390  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.199  -1.098  -0.387  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.095  -2.710  -1.228  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.338   1.256   0.266  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.201   2.313   0.786  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.820   2.178   0.839  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.051   2.043   0.868  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.257   2.849   1.291  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.380   0.333   0.375  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.997  -2.205  -0.752  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    6   20
CONECT    7    8    9    9
CONECT    8   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14   24
CONECT   14   15   16   16
CONECT   15   25
CONECT   16   17   18
CONECT   17   26
CONECT   18   19   19   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Urolithin-D	HMDB
3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one	HMDB
3,4,8,9-tetrahydroxy-urolithin	HMDB

Chemical Formula

C₁₃H₈O₆

Average Molecular Weight

260.199

Monoisotopic Molecular Weight

260.032087988

IUPAC Name

3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one

Traditional Name

3,4,8,9-tetrahydroxybenzo[c]chromen-6-one

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O

InChI Identifier

InChI=1S/C13H8O6/c14-8-2-1-5-6-3-9(15)10(16)4-7(6)13(18)19-12(5)11(8)17/h1-4,14-17H

InChI Key

NEZDQSKPNPRYAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,8-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at the C7- and C8-positions of the coumarin skeleton, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7,8-dihydroxycoumarins

Alternative Parents

Substituents

7,8-dihydroxycoumarin
Isocoumarin
Benzopyran
2-benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029219)

Process

Not Available

Role

Not Available

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	0.42 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.86 m³·mol⁻¹	ChemAxon
Polarizability	24.13 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]+	157.437	31661259
DarkChem	[M-H]-	156.727	31661259
DeepCCS	[M+H]+	154.091	30932474
DeepCCS	[M-H]-	151.733	30932474
DeepCCS	[M-2H]-	184.683	30932474
DeepCCS	[M+Na]+	160.184	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.4	32859911
AllCCS	[M+NH4]+	160.0	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	155.8	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin D	OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O	4323.2	Standard polar	33892256
Urolithin D	OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O	2782.2	Standard non polar	33892256
Urolithin D	OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O	2758.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urolithin D,1TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O	3015.3	Semi standard non polar	33892256
Urolithin D,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O)C(O)=CC=C12	3020.4	Semi standard non polar	33892256
Urolithin D,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1O)OC(=O)C1=CC(O)=C(O)C=C12	2995.4	Semi standard non polar	33892256
Urolithin D,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=CC2=C1OC(=O)C1=CC(O)=C(O)C=C12	2945.1	Semi standard non polar	33892256
Urolithin D,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O)C(O[Si](C)(C)C)=C1OC2=O	2979.2	Semi standard non polar	33892256
Urolithin D,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[Si](C)(C)C)C(O)=C1OC2=O	3018.1	Semi standard non polar	33892256
Urolithin D,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O)C(O)=C1OC2=O	2917.2	Semi standard non polar	33892256
Urolithin D,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC=C12	2988.4	Semi standard non polar	33892256
Urolithin D,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O)C(O[Si](C)(C)C)=CC=C12	3020.1	Semi standard non polar	33892256
Urolithin D,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C=C12	2874.6	Semi standard non polar	33892256
Urolithin D,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1OC2=O	2884.5	Semi standard non polar	33892256
Urolithin D,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1OC2=O	2884.6	Semi standard non polar	33892256
Urolithin D,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1OC2=O	2906.8	Semi standard non polar	33892256
Urolithin D,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C12	2896.7	Semi standard non polar	33892256
Urolithin D,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1OC2=O	2854.5	Semi standard non polar	33892256
Urolithin D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O	3267.2	Semi standard non polar	33892256
Urolithin D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O)C(O)=CC=C12	3279.3	Semi standard non polar	33892256
Urolithin D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)OC(=O)C1=CC(O)=C(O)C=C12	3265.6	Semi standard non polar	33892256
Urolithin D,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1OC(=O)C1=CC(O)=C(O)C=C12	3234.5	Semi standard non polar	33892256
Urolithin D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1OC2=O	3505.0	Semi standard non polar	33892256
Urolithin D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1OC2=O	3546.6	Semi standard non polar	33892256
Urolithin D,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(O)=C1OC2=O	3440.8	Semi standard non polar	33892256
Urolithin D,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC=C12	3524.6	Semi standard non polar	33892256
Urolithin D,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC=C12	3566.1	Semi standard non polar	33892256
Urolithin D,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=CC(O)=C(O)C=C12	3414.8	Semi standard non polar	33892256
Urolithin D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1OC2=O	3644.8	Semi standard non polar	33892256
Urolithin D,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1OC2=O	3628.3	Semi standard non polar	33892256
Urolithin D,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1OC2=O	3675.6	Semi standard non polar	33892256
Urolithin D,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C12	3663.1	Semi standard non polar	33892256
Urolithin D,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1OC2=O	3762.7	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0290000000-4807fd9e784d218a267d	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin D GC-MS (4 TMS) - 70eV, Positive	splash10-010s-2110940000-46d385f8b051e6cfe56f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin D 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 D 10V, Positive-QTOF	splash10-03di-0090000000-a1c0a3f8fb08c50e88d4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 20V, Positive-QTOF	splash10-03di-0090000000-4388a6ecb9784cc4c300	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 40V, Positive-QTOF	splash10-0f6x-0590000000-d8888952bf96374df607	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 10V, Negative-QTOF	splash10-0a4i-0090000000-701b69ab421d6de41df6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 20V, Negative-QTOF	splash10-0a4i-0190000000-0bda7e8d207fea4d6bcf	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 40V, Negative-QTOF	splash10-0cdl-1980000000-3108f3d1d7ea311eabb5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 10V, Negative-QTOF	splash10-0a4i-0090000000-677a4a9adc4c83191313	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 20V, Negative-QTOF	splash10-0a4i-0090000000-04cfb95e5bb4ba6eca91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 40V, Negative-QTOF	splash10-0ufr-1890000000-bf28e1de4d037c0c389e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 10V, Positive-QTOF	splash10-03di-0090000000-9de970896dd6a013d634	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 20V, Positive-QTOF	splash10-03di-0090000000-9de970896dd6a013d634	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin D 40V, Positive-QTOF	splash10-0ldl-0390000000-8389bd0029d16f0c747b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

C00053887

Chemspider ID

4587750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5482042

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

Showing metabocard for Urolithin D (HMDB0029219)

MOL for HMDB0029219 (Urolithin D)

3D MOL for HMDB0029219 (Urolithin D)

3D SDF for HMDB0029219 (Urolithin D)

3D-SDF for HMDB0029219 (Urolithin D)

PDB for HMDB0029219 (Urolithin D)

3D PDB for HMDB0029219 (Urolithin D)

SMILES for HMDB0029219 (Urolithin D)

INCHI for HMDB0029219 (Urolithin D)

Structure for HMDB0029219 (Urolithin D)

3D Structure for HMDB0029219 (Urolithin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra