Jump To Section:

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:41:33 UTC

Update Date

2023-02-21 17:20:00 UTC

HMDB ID

HMDB0031193

Secondary Accession Numbers

HMDB31193

Metabolite Identification

Common Name

1,2,3-Propanetricarboxylic acid

Description

1,2,3-Propanetricarboxylic acid is found in corn. 1,2,3-Propanetricarboxylic acid is isolated from plants e.g. sugarbeet sap, sap of Acer saccharinum (maple syrup). Propane-1,2,3-tricarboxylic acid, also known as tricarballylic acid, carballylic acid, and beta-carboxyglutaric acid, is a tricarboxylic acid that has three carboxylic acid functional groups. The compound is an inhibitor of the enzyme aconitase and interferes with the Krebs cycle. 1,2,3-Propanetricarboxylic acid can be produced by Bacteroides, Butyrivibrio, Megasphaera, Wolinella and fungi Nectriaceae (PMID:22815244 ; PMID:16346691 ). It is also associated with Fumonisins. Fumonisins are fungal toxins produced by Fusarium verticilloides. Detection of this compound indicates presence of fumonisins in gastrointestinal tract. Corn intake or corn contaminated with fumonisins can lead to increased levels of tricarballylic acid (PMID:22815244 ).

Structure

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

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.954   0.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Carboxyglutaric acid	ChEBI
3-Carboxypentanedioic acid	ChEBI
beta-Carboxyglutaric acid	ChEBI
Carballylic acid	ChEBI
Carboxymethylsuccinic acid	ChEBI
Tricarballylate	Kegg
3-Carboxyglutarate	Generator
3-Carboxypentanedioate	Generator
b-Carboxyglutarate	Generator
b-Carboxyglutaric acid	Generator
beta-Carboxyglutarate	Generator
Β-carboxyglutarate	Generator
Β-carboxyglutaric acid	Generator
Carballylate	Generator
Carboxymethylsuccinate	Generator
Tricarballylic acid	Generator
1,2,3-Propanetricarboxylate	Generator
1,2,3-Tripropanetricarboxylic acid	HMDB
Propane 1,2,3-tricarboxylic acid	HMDB
Tricarballylic acid, trisodium salt	MeSH, HMDB
Propane-1,2,3-tricarboxylate	MeSH, HMDB
Tricarballylic acid, sodium salt	MeSH, HMDB
1,2,3-Propanetricarboxylic acid	ChEBI

Chemical Formula

C₆H₈O₆

Average Molecular Weight

176.1241

Monoisotopic Molecular Weight

176.032087988

IUPAC Name

propane-1,2,3-tricarboxylic acid

Traditional Name

tricarballylic acid

CAS Registry Number

99-14-9

SMILES

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

InChI Identifier

InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

KQTIIICEAUMSDG-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
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:45969 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166 °C	Not Available
Boiling Point	266.43 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	332000 mg/L @ 18C (exp)	The Good Scents Company Information System
LogP	-1.420 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	37.8 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.73	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	34.38 m³·mol⁻¹	ChemAxon
Polarizability	14.79 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.657	31661259
DarkChem	[M-H]-	131.958	31661259
DeepCCS	[M+H]+	132.288	30932474
DeepCCS	[M-H]-	128.458	30932474
DeepCCS	[M-2H]-	166.008	30932474
DeepCCS	[M+Na]+	141.388	30932474
AllCCS	[M+H]+	138.6	32859911
AllCCS	[M+H-H2O]+	134.7	32859911
AllCCS	[M+NH4]+	142.1	32859911
AllCCS	[M+Na]+	143.2	32859911
AllCCS	[M-H]-	131.4	32859911
AllCCS	[M+Na-2H]-	132.8	32859911
AllCCS	[M+HCOO]-	134.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3-Propanetricarboxylic acid	OC(=O)CC(CC(O)=O)C(O)=O	2632.0	Standard polar	33892256
1,2,3-Propanetricarboxylic acid	OC(=O)CC(CC(O)=O)C(O)=O	1126.6	Standard non polar	33892256
1,2,3-Propanetricarboxylic acid	OC(=O)CC(CC(O)=O)C(O)=O	1633.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,3-Propanetricarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CC(=O)O)C(=O)O	1606.0	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)O)CC(=O)O	1617.6	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O	1674.4	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C	1656.8	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1720.9	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)C(=O)O	1864.4	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)CC(=O)O	1882.8	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2153.7	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2140.8	Semi standard non polar	33892256
1,2,3-Propanetricarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2329.7	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 - 1,2,3-Propanetricarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5900000000-71d0f07709d92d993b77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Propanetricarboxylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00b9-9154000000-a5760521d0e943c5a188	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Propanetricarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Propanetricarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01p6-9200000000-49fb526d0b36a4723f55	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 10V, Negative-QTOF	splash10-0a4i-2900000000-09ae1148bf0e5924cd86	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 20V, Negative-QTOF	splash10-014r-9100000000-222cb35a32f888421db7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 40V, Negative-QTOF	splash10-014l-9000000000-89281ca5096f1def31a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 40V, Negative-QTOF	splash10-004r-9500000000-2be0c267efe352a03236	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 30V, Negative-QTOF	splash10-002r-6900000000-07615c72f45a8c1af8f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 10V, Negative-QTOF	splash10-0a4r-3900000000-30c6cb52a165f67adc79	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 20V, Negative-QTOF	splash10-000i-6900000000-b5059f3f2bed0f835b21	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 10V, Positive-QTOF	splash10-057i-0900000000-ca7860b303dcd2f2c2e7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 20V, Positive-QTOF	splash10-00m0-4900000000-096c308c50609212658c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 40V, Positive-QTOF	splash10-000i-9200000000-504813f916f35f099fd4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 10V, Negative-QTOF	splash10-0059-1900000000-75e14da97e618b8087db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 20V, Negative-QTOF	splash10-0040-3900000000-74e5a6e0a0b40c87e001	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 40V, Negative-QTOF	splash10-0a4i-9200000000-62af859e2a81f90f8b55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 10V, Negative-QTOF	splash10-000i-9100000000-2d50b55dedd12855fe01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 20V, Negative-QTOF	splash10-000i-9300000000-9771ed0fd1268ec64531	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 40V, Negative-QTOF	splash10-0a4l-9000000000-bd85aa22caa1da35ab86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 10V, Positive-QTOF	splash10-06r6-0900000000-5a19b6ded794c8ac5a9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 20V, Positive-QTOF	splash10-029i-5900000000-f9d16e54ccf2b042be60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Propanetricarboxylic acid 40V, Positive-QTOF	splash10-0079-9000000000-15c9b1294cfa6364b10b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	20669995	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Available	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB04562

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propane-1,2,3-tricarboxylic acid

METLIN ID

Not Available

PubChem Compound

14925

PDB ID

TRC

ChEBI ID

45969

Food Biomarker Ontology

Not Available

VMH ID

TCB

MarkerDB ID

Not Available

Good Scents ID

rw1292061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Riley RT, Torres O, Showker JL, Zitomer NC, Matute J, Voss KA, Gelineau-van Waes J, Maddox JR, Gregory SG, Ashley-Koch AE: The kinetics of urinary fumonisin B1 excretion in humans consuming maize-based diets. Mol Nutr Food Res. 2012 Sep;56(9):1445-55. doi: 10.1002/mnfr.201200166. Epub 2012 Jul 20. [PubMed:22815244 ]
Russell JB: Enrichment and Isolation of Rumen Bacteria That Reduce trans- Aconitic Acid to Tricarballylic Acid. Appl Environ Microbiol. 1985 Jan;49(1):120-6. [PubMed:16346691 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Aconitate hydratase, mitochondrial

General function:: Involved in metabolic process
Specific function:: Catalyzes the isomerization of citrate to isocitrate via cis-aconitate (By similarity).
Gene Name:: ACO2
Uniprot ID:: Q99798
Molecular weight:: 85424.745

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Showing metabocard for 1,2,3-Propanetricarboxylic acid (HMDB0031193)

MOL for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

3D MOL for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

3D SDF for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

3D-SDF for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

PDB for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

3D PDB for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

SMILES for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

INCHI for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

Structure for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

3D Structure for HMDB0031193 (1,2,3-Propanetricarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References