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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:28:30 UTC

Update Date

2023-02-21 17:23:32 UTC

HMDB ID

HMDB0033717

Secondary Accession Numbers

HMDB33717

Metabolite Identification

Common Name

(1R,2R)-Isocitric acid

Description

(1R,2R)-Isocitric acid, also known as (1R,2R)-isocitrate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups (1R,2R)-Isocitric acid has been detected, but not quantified in, citrus. This could make (1R,2R)-isocitric acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1R,2R)-Isocitric acid.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.621   1.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287   2.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   1.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.075   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.286   1.305   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.620   3.615   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.287   3.615   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.954   4.385   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.621   4.385   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.955   2.075   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.288   1.305   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   3.615   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.621  -0.235   0.000  0.00  0.00           O+0
CONECT    1    2   10   13                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1                                                            
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
(1R,2R)-Isocitrate	Generator
(-)-Alloisocitric acid	HMDB
(-)-erythro-Form	HMDB
3-Carboxy-2,3-dideoxy-D-erythro-pentaric acid	HMDB
D-erythro-Isocitric acid	HMDB
Isocitric acid	HMDB
L-Erythro-isocitrate	Generator

Chemical Formula

C₆H₈O₇

Average Molecular Weight

192.1235

Monoisotopic Molecular Weight

192.02700261

IUPAC Name

(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid

Traditional Name

L-erythro-isocitric acid

CAS Registry Number

30810-51-6

SMILES

O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1

InChI Key

ODBLHEXUDAPZAU-VVJJHMBFSA-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
Beta-hydroxy acid
Monosaccharide
Hydroxy acid
Alpha-hydroxy acid
Secondary alcohol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

isocitric acid (CHEBI:43291 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033717)
Cytoplasm (HMDB: HMDB0033717)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033717)

Source

Exogenous

Exogenous (HMDB: HMDB0033717)

Food

Food (HMDB: HMDB0033717)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0033717)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033717)

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	52.5 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-1.4	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.72 m³·mol⁻¹	ChemAxon
Polarizability	15.4 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]+	144.57	31661259
DarkChem	[M-H]-	138.736	31661259
DeepCCS	[M+H]+	138.221	30932474
DeepCCS	[M-H]-	135.826	30932474
DeepCCS	[M-2H]-	169.32	30932474
DeepCCS	[M+Na]+	144.188	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	138.1	32859911
AllCCS	[M+NH4]+	145.3	32859911
AllCCS	[M+Na]+	146.3	32859911
AllCCS	[M-H]-	132.7	32859911
AllCCS	[M+Na-2H]-	133.9	32859911
AllCCS	[M+HCOO]-	135.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-Isocitric acid	O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O	2841.6	Standard polar	33892256
(1R,2R)-Isocitric acid	O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O	1380.6	Standard non polar	33892256
(1R,2R)-Isocitric acid	O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O	1815.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-Isocitric acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	1641.8	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O	1646.8	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)[C@@H](O)C(=O)O	1629.7	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](CC(=O)O)C(=O)O	1640.3	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	1694.8	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O	1709.3	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O	1698.4	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)C(=O)O	1706.7	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O[Si](C)(C)C	1695.0	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	1693.4	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1765.6	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1773.4	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1770.7	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C	1783.6	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1880.1	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	1907.7	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O	1926.2	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)[C@@H](O)C(=O)O	1904.2	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](CC(=O)O)C(=O)O	1913.2	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	2144.7	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2162.7	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2153.8	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2156.3	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2161.1	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2152.4	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2426.0	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2421.2	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2448.8	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2422.5	Semi standard non polar	33892256
(1R,2R)-Isocitric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2646.9	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 - (1R,2R)-Isocitric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f95-6900000000-218acce4c9847643adc3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-Isocitric acid GC-MS (4 TMS) - 70eV, Positive	splash10-02vi-7029500000-2bb65fc897e48cc21750	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-Isocitric acid 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 - (1R,2R)-Isocitric acid 10V, Positive-QTOF	splash10-004j-0900000000-a75a4b486df1552d6d93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 20V, Positive-QTOF	splash10-0gla-4900000000-d04fec4218cafd6195df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 40V, Positive-QTOF	splash10-0fk9-8900000000-4e5fbbb415df9fbc8f31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 10V, Negative-QTOF	splash10-00ke-1900000000-c364bae4640e201c366d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 20V, Negative-QTOF	splash10-0v4j-4900000000-d00f263a75673b7981c7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 40V, Negative-QTOF	splash10-0pk9-9200000000-156693398229f972d717	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 10V, Positive-QTOF	splash10-056r-0900000000-4e17b6a1e2aad4076c03	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 20V, Positive-QTOF	splash10-0ufr-1900000000-15b65374b78661650dfa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 40V, Positive-QTOF	splash10-00di-9100000000-f126784f2170bc8d341a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 10V, Negative-QTOF	splash10-002f-1900000000-33d42ec37993dc647513	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 20V, Negative-QTOF	splash10-0ufr-4900000000-7b0e1ae548050695b9d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-Isocitric acid 40V, Negative-QTOF	splash10-0ufu-9600000000-3667240157dc2ec377ae	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Cytoplasm
Extracellular

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

FDB011836

KNApSAcK ID

Not Available

Chemspider ID

388375

KEGG Compound ID

C04617

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439238

PDB ID

Not Available

ChEBI ID

43291

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (1R,2R)-Isocitric acid (HMDB0033717)

MOL for HMDB0033717 ((1R,2R)-Isocitric acid)

3D MOL for HMDB0033717 ((1R,2R)-Isocitric acid)

3D SDF for HMDB0033717 ((1R,2R)-Isocitric acid)

3D-SDF for HMDB0033717 ((1R,2R)-Isocitric acid)

PDB for HMDB0033717 ((1R,2R)-Isocitric acid)

3D PDB for HMDB0033717 ((1R,2R)-Isocitric acid)

SMILES for HMDB0033717 ((1R,2R)-Isocitric acid)

INCHI for HMDB0033717 ((1R,2R)-Isocitric acid)

Structure for HMDB0033717 ((1R,2R)-Isocitric acid)

3D Structure for HMDB0033717 ((1R,2R)-Isocitric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra