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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

Expected but not Quantified

Creation Date

2013-05-17 00:57:03 UTC

Update Date

2023-02-21 17:29:56 UTC

HMDB ID

HMDB0060371

Secondary Accession Numbers

HMDB60371

Metabolite Identification

Common Name

3-Fumarylpyruvate

Description

3-Fumarylpyruvate belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Fumarylpyruvate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0      -4.358   2.104   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.025  -0.206   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977  -0.206   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Fumarylpyruvic acid	Generator

Chemical Formula

C₇H₆O₆

Average Molecular Weight

186.1189

Monoisotopic Molecular Weight

186.016437924

IUPAC Name

(2E)-4,6-dioxohept-2-enedioic acid

Traditional Name

3-fumarylpyruvic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+

InChI Key

AZCFLHZUFANAOR-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Gamma-keto acid
3-acylpyruvic acid
1,3-diketone
Alpha-keto acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
1,3-dicarbonyl compound
Fatty acyl
Enone
Acryloyl-group
Alpha-hydroxy ketone
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

beta-diketone (CHEBI:1506 )
4,6-dioxohept-2-enedioic acid (CHEBI:1506 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060371)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	2.42 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	0.47	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.85 m³·mol⁻¹	ChemAxon
Polarizability	15.06 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
DeepCCS	[M+H]+	136.778	30932474
DeepCCS	[M-H]-	133.94	30932474
DeepCCS	[M-2H]-	170.278	30932474
DeepCCS	[M+Na]+	145.816	30932474
AllCCS	[M+H]+	139.4	32859911
AllCCS	[M+H-H2O]+	135.6	32859911
AllCCS	[M+NH4]+	143.0	32859911
AllCCS	[M+Na]+	144.1	32859911
AllCCS	[M-H]-	133.6	32859911
AllCCS	[M+Na-2H]-	134.7	32859911
AllCCS	[M+HCOO]-	135.9	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.	3.21 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1005 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	971.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	335.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	72.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	265.2 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	338.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	287.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	667.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	156.3 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	1009.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	726.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	246.7 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	296.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Fumarylpyruvate	OC(=O)\C=C\C(=O)CC(=O)C(O)=O	2928.0	Standard polar	33892256
3-Fumarylpyruvate	OC(=O)\C=C\C(=O)CC(=O)C(O)=O	1295.0	Standard non polar	33892256
3-Fumarylpyruvate	OC(=O)\C=C\C(=O)CC(=O)C(O)=O	1750.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Fumarylpyruvate,1TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C(=O)CC(=O)C(=O)O	1779.5	Semi standard non polar	33892256
3-Fumarylpyruvate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CC(=O)/C=C/C(=O)O	1749.6	Semi standard non polar	33892256
3-Fumarylpyruvate,1TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C(=O)O)/C=C/C(=O)O	1915.7	Semi standard non polar	33892256
3-Fumarylpyruvate,1TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)/C=C/C(=O)O)C(=O)O	1952.7	Semi standard non polar	33892256
3-Fumarylpyruvate,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C(=O)CC(=O)C(=O)O[Si](C)(C)C	1820.1	Semi standard non polar	33892256
3-Fumarylpyruvate,2TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O)O[Si](C)(C)C	1976.8	Semi standard non polar	33892256
3-Fumarylpyruvate,2TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C)C(=O)O	2032.7	Semi standard non polar	33892256
3-Fumarylpyruvate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CC(=O)/C=C/C(=O)O)O[Si](C)(C)C	2015.2	Semi standard non polar	33892256
3-Fumarylpyruvate,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(=O)C=C(/C=C/C(=O)O)O[Si](C)(C)C	1972.2	Semi standard non polar	33892256
3-Fumarylpyruvate,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1999.9	Semi standard non polar	33892256
3-Fumarylpyruvate,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1834.0	Standard non polar	33892256
3-Fumarylpyruvate,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2074.9	Standard polar	33892256
3-Fumarylpyruvate,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2004.3	Semi standard non polar	33892256
3-Fumarylpyruvate,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1829.4	Standard non polar	33892256
3-Fumarylpyruvate,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2053.7	Standard polar	33892256
3-Fumarylpyruvate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=O)CC(=O)C(=O)O	2007.2	Semi standard non polar	33892256
3-Fumarylpyruvate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)/C=C/C(=O)O	2002.7	Semi standard non polar	33892256
3-Fumarylpyruvate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C(=O)O)/C=C/C(=O)O	2153.5	Semi standard non polar	33892256
3-Fumarylpyruvate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C/C(=O)O)C(=O)O	2166.9	Semi standard non polar	33892256
3-Fumarylpyruvate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C	2294.0	Semi standard non polar	33892256
3-Fumarylpyruvate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C	2488.8	Semi standard non polar	33892256
3-Fumarylpyruvate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2483.9	Semi standard non polar	33892256
3-Fumarylpyruvate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2459.6	Semi standard non polar	33892256
3-Fumarylpyruvate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C=C(/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2445.0	Semi standard non polar	33892256
3-Fumarylpyruvate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2708.0	Semi standard non polar	33892256
3-Fumarylpyruvate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2454.2	Standard non polar	33892256
3-Fumarylpyruvate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2401.0	Standard polar	33892256
3-Fumarylpyruvate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2675.6	Semi standard non polar	33892256
3-Fumarylpyruvate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2453.3	Standard non polar	33892256
3-Fumarylpyruvate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2385.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Fumarylpyruvate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-e39c4cec7a2e705fef8a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Fumarylpyruvate GC-MS (2 TMS) - 70eV, Positive	splash10-02ml-9581000000-d437e658b22778d56048	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Fumarylpyruvate 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 - 3-Fumarylpyruvate 10V, Positive-QTOF	splash10-014i-0900000000-e34d01b1da1398a058a3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 20V, Positive-QTOF	splash10-0fxt-7900000000-8365249fbaf4cea5fddc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 40V, Positive-QTOF	splash10-0g4j-9000000000-0ccad1da2f86d5bc0ca1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 10V, Negative-QTOF	splash10-00kr-1900000000-b2cf79e5badfc49f43a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 20V, Negative-QTOF	splash10-00y0-5900000000-7cb196993fd22e0b07d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 40V, Negative-QTOF	splash10-00xv-9400000000-4078b88e075070431cb2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 10V, Positive-QTOF	splash10-00le-6900000000-8ebf057fdd8875d1ae04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 20V, Positive-QTOF	splash10-00kb-9100000000-653b0d77be672cf76be6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 40V, Positive-QTOF	splash10-052f-9000000000-785b7d02e48aee2aef69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 10V, Negative-QTOF	splash10-000e-8900000000-b22ea9a490cced6835ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 20V, Negative-QTOF	splash10-00kb-9200000000-6c0d3d757d8335d8cbeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fumarylpyruvate 40V, Negative-QTOF	splash10-0fxw-9000000000-992d8fe2747e806e80d3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02514

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Fumarylpyruvic acid

METLIN ID

Not Available

PubChem Compound

5280525

PDB ID

Not Available

ChEBI ID

1506

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Acylpyruvase FAHD1, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Probable mitochondrial acylpyruvase which is able to hydrolyze acetylpyruvate and fumarylpyruvate in vitro.
Gene Name:: FAHD1
Uniprot ID:: Q6P587
Molecular weight:: 27128.185

Reactions

3-Fumarylpyruvate + Water → Fumaric acid + Pyruvic acid	details

Showing metabocard for 3-Fumarylpyruvate (HMDB0060371)

MOL for HMDB0060371 (3-Fumarylpyruvate)

3D MOL for HMDB0060371 (3-Fumarylpyruvate)

3D SDF for HMDB0060371 (3-Fumarylpyruvate)

3D-SDF for HMDB0060371 (3-Fumarylpyruvate)

PDB for HMDB0060371 (3-Fumarylpyruvate)

3D PDB for HMDB0060371 (3-Fumarylpyruvate)

SMILES for HMDB0060371 (3-Fumarylpyruvate)

INCHI for HMDB0060371 (3-Fumarylpyruvate)

Structure for HMDB0060371 (3-Fumarylpyruvate)

3D Structure for HMDB0060371 (3-Fumarylpyruvate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions