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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:53:27 UTC

Update Date

2023-02-21 17:29:52 UTC

HMDB ID

HMDB0060320

Secondary Accession Numbers

HMDB60320

Metabolite Identification

Common Name

(Z)-But-1-ene-1,2,4-tricarboxylate

Description

(Z)-But-1-ene-1,2,4-tricarboxylate, also known as (Z)-1,2,4-but-1-enetricarboxylic acid or cis-homoaconitate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups (Z)-But-1-ene-1,2,4-tricarboxylate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (Z)-But-1-ene-1,2,4-tricarboxylate exists in all living species, ranging from bacteria to humans. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof).

Structure

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


  Mrv1652304032019082D          

 14 13  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060320

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C(O)=O)=C(/CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-

> <INCHI_KEY>
BJYPZFUWWJSAKC-ARJAWSKDSA-N

> <FORMULA>
C7H8O6

> <MOLECULAR_WEIGHT>
188.1348

> <EXACT_MASS>
188.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.16506685088934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-but-1-ene-1,2,4-tricarboxylic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.07646827699999999

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.9026760660494837

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.282652717735654

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
39.831500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homo-cis-aconitate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6   14                                                  
CONECT    4    1    3    7                                                  
CONECT    5    2    8    9                                                  
CONECT    6    3   10   11                                                  
CONECT    7    4   12   13                                                  
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(Z)-1,2,4-But-1-enetricarboxylic acid	ChEBI
But-1-ene-1,2,4-tricarboxylate	ChEBI
cis-Homoaconitate	ChEBI
Homo-cis-aconitate	ChEBI
(Z)-1,2,4-But-1-enetricarboxylate	Generator
But-1-ene-1,2,4-tricarboxylic acid	Generator
cis-Homoaconitic acid	Generator
Homo-cis-aconitic acid	Generator
(Z)-But-1-ene-1,2,4-tricarboxylic acid	Generator

Chemical Formula

C₇H₈O₆

Average Molecular Weight

188.1348

Monoisotopic Molecular Weight

188.032087988

IUPAC Name

(1Z)-but-1-ene-1,2,4-tricarboxylic acid

Traditional Name

homo-cis-aconitate

CAS Registry Number

Not Available

SMILES

[H]\C(C(O)=O)=C(/CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-

InChI Key

BJYPZFUWWJSAKC-ARJAWSKDSA-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:17516 )

Ontology

Not Available

Not Available

Not Available

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	3.73 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.076	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.28	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	39.83 m³·mol⁻¹	ChemAxon
Polarizability	16.17 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]+	145.491	31661259
DarkChem	[M-H]-	137.609	31661259
DeepCCS	[M+H]+	136.321	30932474
DeepCCS	[M-H]-	132.492	30932474
DeepCCS	[M-2H]-	170.095	30932474
DeepCCS	[M+Na]+	145.634	30932474
AllCCS	[M+H]+	141.0	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	144.5	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	134.8	32859911
AllCCS	[M+Na-2H]-	136.0	32859911
AllCCS	[M+HCOO]-	137.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-But-1-ene-1,2,4-tricarboxylate	OC(=O)CC\C(=C\C(O)=O)C(O)=O	2909.8	Standard polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate	OC(=O)CC\C(=C\C(O)=O)C(O)=O	1333.2	Standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate	OC(=O)CC\C(=C\C(O)=O)C(O)=O	1813.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-But-1-ene-1,2,4-tricarboxylate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C(=C/C(=O)O)C(=O)O	1834.6	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C(/CCC(=O)O)C(=O)O	1828.8	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,1TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C\C(=O)O)CCC(=O)O	1799.4	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C(/CCC(=O)O[Si](C)(C)C)C(=O)O	1902.9	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C(=C/C(=O)O)C(=O)O[Si](C)(C)C	1866.6	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,2TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C(/CCC(=O)O)C(=O)O[Si](C)(C)C	1861.3	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C(/CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1860.3	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC/C(=C/C(=O)O)C(=O)O	2078.6	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C(/CCC(=O)O)C(=O)O	2080.3	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C\C(=O)O)CCC(=O)O	2074.7	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C(/CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2382.1	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC/C(=C/C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2334.9	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C(/CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2306.5	Semi standard non polar	33892256
(Z)-But-1-ene-1,2,4-tricarboxylate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C(/CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2509.9	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 - (Z)-But-1-ene-1,2,4-tricarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4900000000-38a9e722b0988b241dc3	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-But-1-ene-1,2,4-tricarboxylate GC-MS (3 TMS) - 70eV, Positive	splash10-00dr-7089000000-9f148b326ce9aaba25ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-But-1-ene-1,2,4-tricarboxylate 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 - (Z)-But-1-ene-1,2,4-tricarboxylate 10V, Positive-QTOF	splash10-0fmu-0900000000-8ab76514ec0d07fd3221	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-But-1-ene-1,2,4-tricarboxylate 20V, Positive-QTOF	splash10-004m-4900000000-60edfaa1db48a2d00988	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-But-1-ene-1,2,4-tricarboxylate 40V, Positive-QTOF	splash10-0002-9200000000-7c8f91321a4901f02bb2	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-But-1-ene-1,2,4-tricarboxylate 10V, Negative-QTOF	splash10-000f-1900000000-05cedaf9edcf6100ea3a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-But-1-ene-1,2,4-tricarboxylate 20V, Negative-QTOF	splash10-0007-3900000000-13f3f7df422ca12f84e6	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-But-1-ene-1,2,4-tricarboxylate 40V, Negative-QTOF	splash10-05mp-9400000000-e1137100ffdd5a6e7186	2016-09-12	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

4444242

KEGG Compound ID

C04002

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280640

PDB ID

Not Available

ChEBI ID

17516

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. 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

Reactions

Homocitric acid → (Z)-But-1-ene-1,2,4-tricarboxylate + Water	details

Enzyme Details

2. Cytoplasmic aconitate hydratase

General function:: Involved in metabolic process
Specific function:: Iron sensor. Binds a 4Fe-4S cluster and functions as aconitase when cellular iron levels are high. Functions as mRNA binding protein that regulates uptake, sequestration and utilization of iron when cellular iron levels are low. Binds to iron-responsive elements (IRES) in target mRNA species when iron levels are low. Binding of a 4Fe-4S cluster precludes RNA binding. Catalyzes the isomerization of citrate to isocitrate via cis-aconitate (By similarity).
Gene Name:: ACO1
Uniprot ID:: P21399
Molecular weight:: 98398.14

Reactions

Homocitric acid → (Z)-But-1-ene-1,2,4-tricarboxylate + Water	details

Showing metabocard for (Z)-But-1-ene-1,2,4-tricarboxylate (HMDB0060320)

MOL for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D MOL for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D SDF for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D-SDF for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

PDB for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D PDB for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

SMILES for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

INCHI for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

Structure for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D Structure for HMDB0060320 ((Z)-But-1-ene-1,2,4-tricarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

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