MiMeDB: Showing metabocard for 4-Carboxy-4-hydroxy-2-oxoadipate (MMDBc0030015)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:50:44 UTC

Update Date

2022-08-31 17:38:40 UTC

Metabolite ID

MMDBc0030015

Metabolite Identification

Common Name

4-Carboxy-4-hydroxy-2-oxoadipate

Description

4-carboxy-4-hydroxy-2-oxoadipate is a member of the chemical class known as Tricarboxylic Acids and Derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof).

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241206592D          

 15 14  0  0  0  0            999 V2000
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030015

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
RQMCNDRMPZBEOD-UHFFFAOYSA-N

> <FORMULA>
C7H8O8

> <MOLECULAR_WEIGHT>
220.1336

> <EXACT_MASS>
220.021917232

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
17.460194307308967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.0334677843333333

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.204311080478879

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3981916500635645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159107399725575

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
40.9699

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.541   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.875   3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    9   10                                                  
CONECT    5    3   11   12                                                  
CONECT    6    7   13   14                                                  
CONECT    7    1    2    6   15                                             
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Synonyms

Value	Source
4-Carboxy-4-hydroxy-2-oxoadipic acid	ChEBI
4-Hydroxy-4-carboxymethyl-2-oxoglutaric acid	ChEBI
4-Hydroxy-4-carboxymethyl-2-oxoglutarate	Kegg
2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate	Kegg
2-Hydroxy-4-oxobutane-1,2,4-tricarboxylic acid	Generator

Molecular Formula

C₇H₈O₈

Average Mass

220.1336

Monoisotopic Mass

220.021917232

IUPAC Name

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

Traditional Name

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)

InChI Key

RQMCNDRMPZBEOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Gamma-keto acid
Alpha-hydroxy acid
Alpha-keto acid
Beta-hydroxy ketone
Hydroxy acid
Keto acid
Alpha-hydroxy ketone
Tertiary alcohol
Ketone
Carboxylic acid
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:17250 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	88.7 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.97 m³·mol⁻¹	ChemAxon
Polarizability	17.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zi0-0950000000-15e3d1dcc4f96740195e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0900-4910000000-29ab897b82e9cced8dc8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05n0-5900000000-c246830c1a043e63bfba	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-057i-0910000000-0981791de3884ec53b4e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057r-3900000000-d628108f3495f6edbb78	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-9600000000-478b954e6e708fada733	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	470.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	296.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	50.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	261.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	257.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	323.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	671.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	679.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	1069.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	163.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	274.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	177.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	41.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	577.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	787.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	69.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	239.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	911.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	621.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_1	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O)C(=O)O	standard non polar	2025-10-23	2000.9
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_2	C[Si](C)(C)OC(CC(=O)O)(CC(=O)C(=O)O)C(=O)O	standard non polar	2025-10-23	2296.91
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_3	C[Si](C)(C)OC(=O)C(=O)CC(O)(CC(=O)O)C(=O)O	standard non polar	2025-10-23	1800.41
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_4	C[Si](C)(C)OC(=O)C(O)(CC(=O)O)CC(=O)C(=O)O	standard non polar	2025-10-23	2037.21
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_5	C[Si](C)(C)OC(=CC(O)(CC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	1719.06
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_6	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O)(O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2054.53
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_7	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1581.17
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_8	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1798.26
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_9	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	1912.57
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_10	C[Si](C)(C)OC(=O)C(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1793.86
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_11	C[Si](C)(C)OC(=O)C(CC(=O)O)(CC(=O)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2173.03
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_12	C[Si](C)(C)OC(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	1952.04
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_13	C[Si](C)(C)OC(=O)C(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1610.63
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_14	C[Si](C)(C)OC(=O)C(=CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2125.03
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_15	C[Si](C)(C)OC(=O)C(O)(C=C(O[Si](C)(C)C)C(=O)O)CC(=O)O	standard non polar	2025-10-23	2351.77
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_16	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1973.62
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_17	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1711.07
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_18	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O)(O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2343.5
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_19	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1715.19
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_20	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1817.55
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_21	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1534.23
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_22	C[Si](C)(C)OC(=O)C(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2176.41
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_23	C[Si](C)(C)OC(=O)C(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2109.71
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_24	C[Si](C)(C)OC(=O)C(C=C(O[Si](C)(C)C)C(=O)O)(CC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1735.56
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_25	C[Si](C)(C)OC(=O)C(=CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1324.67
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_26	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2746.88
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_27	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1720.24
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_28	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1390.14
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_29	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1545.44
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_30	C[Si](C)(C)OC(=O)C(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2302.98
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_31	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1523.24
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_1	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O)C(=O)O	standard polar	2025-10-23	1650.54
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_2	C[Si](C)(C)OC(CC(=O)O)(CC(=O)C(=O)O)C(=O)O	standard polar	2025-10-23	2144.24
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_3	C[Si](C)(C)OC(=O)C(=O)CC(O)(CC(=O)O)C(=O)O	standard polar	2025-10-23	2476.99
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_4	C[Si](C)(C)OC(=O)C(O)(CC(=O)O)CC(=O)C(=O)O	standard polar	2025-10-23	2416.32
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_5	C[Si](C)(C)OC(=CC(O)(CC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	1971.31
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_6	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O)(O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1597.85
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_7	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1985.0
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_8	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1717.34
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_9	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	1553.81
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_10	C[Si](C)(C)OC(=O)C(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2162.58
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_11	C[Si](C)(C)OC(=O)C(CC(=O)O)(CC(=O)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2145.4
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_12	C[Si](C)(C)OC(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	1646.88
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_13	C[Si](C)(C)OC(=O)C(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2163.82
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_14	C[Si](C)(C)OC(=O)C(=CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1309.05
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_15	C[Si](C)(C)OC(=O)C(O)(C=C(O[Si](C)(C)C)C(=O)O)CC(=O)O	standard polar	2025-10-23	2036.77
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_16	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1885.22
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_17	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3230.46
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_18	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O)(O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2243.84
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_19	C[Si](C)(C)OC(=O)CC(O)(CC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2054.49
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_20	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1808.14
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_21	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2171.23
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_22	C[Si](C)(C)OC(=O)C(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1623.34
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_23	C[Si](C)(C)OC(=O)C(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2527.87
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_24	C[Si](C)(C)OC(=O)C(C=C(O[Si](C)(C)C)C(=O)O)(CC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2385.03
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_25	C[Si](C)(C)OC(=O)C(=CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2451.87
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_26	C[Si](C)(C)OC(=O)CC(CC(=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1877.91
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_27	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1325.1
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_28	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1461.22
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_29	C[Si](C)(C)OC(=O)CC(O)(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3248.19
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_30	C[Si](C)(C)OC(=O)C(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2871.44
Gas Chromatography	4-Carboxy-4-hydroxy-2-oxoadipate_TMS_31	C[Si](C)(C)OC(=O)CC(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1978.24

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Terephthalate degradation		Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Mycobacterium tuberculosis Klebsiella pneumoniae Pseudomonas fluorescens Pf-5 Mycobacterium tuberculosis CDC1551 Salmonella enterica Aromatoleum aromaticum EbN1 Shewanella denitrificans OS217 Acinetobacter baumannii Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Acidiphilium cryptum Shigella boydii Shigella flexneri Shigella sonnei Rhodopseudomonas palustris Deinococcus radiodurans Bacillus licheniformis Moorella thermoacetica Mycobacterium avium Roseobacter denitrificans Thiobacillus denitrificans Burkholderia vietnamiensis Enterobacter cancerogenus Bacillus pseudofirmus Achromobacter xylosoxidans Burkholderia multivorans Burkholderia cenocepacia Methylibium petroleiphilum Citrobacter youngae Burkholderia ambifaria Alicycliphilus denitrificans Shewanella denitrificans Methylocella silvestris Escherichia albertii Agrobacterium tumefaciens Klebsiella variicola Achromobacter xylosoxidans A8 Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Agrobacterium tumefaciens str. C58 Bacillus megaterium QM B1551 Bacillus licheniformis ATCC 14580 Priestia megaterium DSM 319 Bradyrhizobium japonicum USDA 110 Delftia acidovorans SPH-1 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli E24377A Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Laribacter hongkongensis HLHK9 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Yersinia pseudotuberculosis IP 31758 Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Laribacter hongkongensis Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Citrobacter amalonaticus Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia pestis Yersinia pseudotuberculosis Acinetobacter pittii Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio mimicus Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Streptomyces avermitilis Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Bacillus cytotoxicus NVH 391-98 Amycolatopsis mediterranei U32 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Carboxydothermus hydrogenoformans Z-2901 Conexibacter woesei DSM 14684 Deinococcus radiodurans R1 Deinococcus proteolyticus MRP Frankia alni ACN14a Frankia sp. EuI1c Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Oceanobacillus iheyensis HTE831 Bacillus tusciae DSM 2912 Pseudonocardia dioxanivorans CB1190 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Rubrobacter xylanophilus DSM 9941 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Aspergillus nomiae NRRL 13137 Aspergillus parasiticus SU-1 Aspergillus phoenicis Aspergillus sclerotioniger Aspergillus niger ATCC 1015 Aspergillus oryzae RIB40 Aspergillus wentii Aspergillus calidoustus Aspergillus nidulans FGSC A4 Aspergillus tamarii Aspergillus tubingensis Penicillium citrinum Penicillium steckii Paraburkholderia graminis C4D1M Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Klebsiella aerogenes KCTC 2190 Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alicycliphilus denitrificans K601 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bordetella avium 197N Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Pelagibacter ubique HTCC1062 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Chromohalobacter salexigens DSM 3043 Colwellia psychrerythraea 34H Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Cyanothece sp. ATCC 51142 Cyanothece sp. PCC 8801 Dinoroseobacter shibae DFL 12 Enterobacter cloacae SCF1 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Gloeobacter violaceus PCC 7421 Gluconacetobacter diazotrophicus PAl 5 Gluconobacter oxydans 621H Gramella forsetii KT0803 Granulibacter bethesdensis CGDNIH1 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Herminiimonas arsenicoxydans Isosphaera pallida ATCC 43644 Jannaschia sp. CCS1 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Leptothrix cholodnii SP-6 Magnetospirillum magneticum AMB-1 Maricaulis maris MCS10 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Nitrosospira multiformis ATCC 25196 Nostoc sp. PCC 7120 Nostoc punctiforme PCC 73102 Novosphingobium aromaticivorans DSM 12444 Bordetella bronchiseptica RB50 Xanthomonas axonopodis pv. citri str. 306 Leptospira interrogans serovar Lai str. 56601 Chromobacterium violaceum ATCC 12472 Leptospira interrogans serovar Copenhageni str. Fiocruz L1-130 Synechococcus sp. JA-2-3B'a(2-13) Sorangium cellulosum 'So ce 56' Thermus scotoductus SA-01 Rhodobacter capsulatus SB1003 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pasteurella multocida subsp. multocida str. Pm70 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopirellula baltica SH 1 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Roseiflexus sp. RS-1 Roseiflexus castenholzii DSM 13941 Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shewanella loihica PV-4 Shewanella pealeana ATCC 700345 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Sphingomonas wittichii RW1 Sphingopyxis alaskensis RB2256 Synechococcus sp. WH 8102 Synechococcus sp. RCC307 Teredinibacter turnerae T7901 Thermomicrobium roseum DSM 5159 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus YJ016 Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

C04115

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130

PDB ID

Not Available

ChEBI ID

17250

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for 4-Carboxy-4-hydroxy-2-oxoadipate (MMDBc0030015)

MOL for #<Metabolite:0x00007fc949485e08>

3D MOL for #<Metabolite:0x00007fc949485e08>

3D SDF for #<Metabolite:0x00007fc949485e08>

3D-SDF for #<Metabolite:0x00007fc949485e08>

PDB for #<Metabolite:0x00007fc949485e08>

3D PDB for #<Metabolite:0x00007fc949485e08>

SMILES for #<Metabolite:0x00007fc949485e08>

INCHI for #<Metabolite:0x00007fc949485e08>

Structure for #<Metabolite:0x00007fc949485e08>

3D Structure for #<Metabolite:0x00007fc949485e08>