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Showing metabocard for Methylisocitric acid (HMDB0006471)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 10:47:16 UTC
Update Date2022-03-07 02:49:31 UTC
HMDB IDHMDB0006471
Secondary Accession Numbers
  • HMDB06471
Metabolite Identification
Common NameMethylisocitric acid
DescriptionMethylisocitric acid, also known as alpha-methylisocitrate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Methylisocitric acid exists in all living species, ranging from bacteria to plants to humans. Methylisocitric acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Methylisocitric acid.
Structure
Data?1582752385
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006471 (Methylisocitric acid)


  Mrv0541 02231220402D          

 14 13  0  0  0  0            999 V2000
   14.2316  -12.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -13.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2152  -13.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -14.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296  -14.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -11.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -12.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3585  -13.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6440  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3585  -12.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0566  -14.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296  -14.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -12.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006471 (Methylisocitric acid)

HMDB0006471
     RDKit          3D
Methylisocitric acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.1972   -0.6839   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.6412    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -1.9944    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    0.1862    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.4089    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.3652    2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.2478   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.2014    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.1828   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    0.4138   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.2654    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.9403   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.9108   -2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.1895   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.4848   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.3042   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.9942   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -1.9700    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.0459    3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -1.1153   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.5268    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -1.1825    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.4499    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    3.0562   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0006471 (Methylisocitric acid)


  Mrv0541 02231220402D          

 14 13  0  0  0  0            999 V2000
   14.2316  -12.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -13.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2152  -13.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -14.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296  -14.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -11.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -12.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3585  -13.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6440  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3585  -12.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0566  -14.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296  -14.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -12.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006471

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
HHKPKXCSHMJWCF-UHFFFAOYSA-N

> <FORMULA>
C7H10O7

> <MOLECULAR_WEIGHT>
206.1501

> <EXACT_MASS>
206.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.369726498071245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.0135623636666664

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.805179537739238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1668703375685876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066922204255973

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
40.42940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylisocitric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0006471 (Methylisocitric acid)

HMDB0006471
     RDKit          3D
Methylisocitric acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.1972   -0.6839   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.6412    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -1.9944    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    0.1862    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.4089    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.3652    2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.2478   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.2014    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.1828   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    0.4138   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.2654    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.9403   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.9108   -2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.1895   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.4848   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.3042   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.9942   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -1.9700    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.0459    3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -1.1153   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.5268    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -1.1825    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.4499    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    3.0562   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0006471 (Methylisocitric acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      26.566 -24.187   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.337 -24.750   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.668 -25.520   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.003 -27.061   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.002 -27.830   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.003 -20.901   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.337 -23.210   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      28.669 -24.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.335 -25.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.669 -23.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.106 -26.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.003 -25.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.002 -26.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.003 -22.440   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7   14                                                            
CONECT    8    9   10   12                                                  
CONECT    9    1    8   11   13                                             
CONECT   10    8   14                                                       
CONECT   11    9                                                            
CONECT   12    2    4    8                                                  
CONECT   13    3    5    9                                                  
CONECT   14    6    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0006471 (Methylisocitric acid)

COMPND    HMDB0006471
HETATM    1  C1  UNL     1      -2.197  -0.684  -0.870  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.015  -0.641   0.099  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.825  -1.994   0.483  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.318   0.186   1.285  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.531   1.409   1.154  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.372  -0.365   2.549  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.241  -0.248  -0.624  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.411  -0.201   0.336  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.668   0.183  -0.340  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.627   0.414  -1.568  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.818   0.265   0.423  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.130   0.940  -1.468  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.321   0.911  -2.733  1.00  0.00           O  
HETATM   14  O7  UNL     1      -0.192   2.189  -0.954  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.975  -1.485  -1.611  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.340   0.304  -1.350  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.071  -0.994  -0.265  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.626  -1.970   1.466  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.793   0.046   3.348  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.473  -1.115  -1.313  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.169   0.527   1.146  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.593  -1.182   0.816  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.765   0.450   1.410  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.038   3.056  -1.419  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    7
CONECT    3   18
CONECT    4    5    5    6
CONECT    6   19
CONECT    7    8   12   20
CONECT    8    9   21   22
CONECT    9   10   10   11
CONECT   11   23
CONECT   12   13   13   14
CONECT   14   24
END
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SMILES for HMDB0006471 (Methylisocitric acid)

CC(O)(C(CC(O)=O)C(O)=O)C(O)=O
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INCHI for HMDB0006471 (Methylisocitric acid)

InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Carboxy-2,3-dideoxy-4-C-methylpentaric acidChEBI
alpha-Methylisocitric acidChEBI
3-Carboxy-2,3-dideoxy-4-C-methylpentarateGenerator
a-MethylisocitrateGenerator
a-Methylisocitric acidGenerator
alpha-MethylisocitrateGenerator
Α-methylisocitrateGenerator
Α-methylisocitric acidGenerator
MethylisocitrateGenerator
3-Hydroxy-1,2,3-butanetricarboxylateMeSH
DL-Threo-alpha-methylisocitrateMeSH
Threo-alpha-methylisocitrate, (3)H-labeledMeSH
(2R,3S)2-MethylisocitrateHMDB
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylateHMDB
3-Hydroxy-1,2,3-butanetricarboxylic acidHMDB
3-Hydroxybutane-1,2,3-tricarboxylic acidHMDB
D.L-methylisocitrateHMDB
DL-Methylisocitric acidHMDB
threo-alpha-MethylisocitrateHMDB, MeSH
Chemical FormulaC7H10O7
Average Molecular Weight206.1501
Monoisotopic Molecular Weight206.042652674
IUPAC Name1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid
Traditional Nameα-methylisocitric acid
CAS Registry NumberNot Available
SMILES
CC(O)(C(CC(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChI KeyHHKPKXCSHMJWCF-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Tertiary alcohol
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility149 g/LALOGPS
logP-0.87ALOGPS
logP-1ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.43 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.75931661259
DarkChem[M-H]-139.70331661259
DeepCCS[M+H]+133.19930932474
DeepCCS[M-H]-130.16530932474
DeepCCS[M-2H]-166.68130932474
DeepCCS[M+Na]+142.2230932474
AllCCS[M+H]+144.232859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-137.932859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylisocitric acidCC(O)(C(CC(O)=O)C(O)=O)C(O)=O2911.0Standard polar33892256
Methylisocitric acidCC(O)(C(CC(O)=O)C(O)=O)C(O)=O1257.0Standard non polar33892256
Methylisocitric acidCC(O)(C(CC(O)=O)C(O)=O)C(O)=O1750.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylisocitric acid,1TMS,isomer #1CC(O[Si](C)(C)C)(C(=O)O)C(CC(=O)O)C(=O)O1776.1Semi standard non polar33892256
Methylisocitric acid,1TMS,isomer #2CC(O)(C(=O)O)C(CC(=O)O[Si](C)(C)C)C(=O)O1734.0Semi standard non polar33892256
Methylisocitric acid,1TMS,isomer #3CC(O)(C(=O)O)C(CC(=O)O)C(=O)O[Si](C)(C)C1730.5Semi standard non polar33892256
Methylisocitric acid,1TMS,isomer #4CC(O)(C(=O)O[Si](C)(C)C)C(CC(=O)O)C(=O)O1662.5Semi standard non polar33892256
Methylisocitric acid,2TMS,isomer #1CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(CC(=O)O)C(=O)O1766.3Semi standard non polar33892256
Methylisocitric acid,2TMS,isomer #2CC(O[Si](C)(C)C)(C(=O)O)C(CC(=O)O[Si](C)(C)C)C(=O)O1790.1Semi standard non polar33892256
Methylisocitric acid,2TMS,isomer #3CC(O[Si](C)(C)C)(C(=O)O)C(CC(=O)O)C(=O)O[Si](C)(C)C1813.1Semi standard non polar33892256
Methylisocitric acid,2TMS,isomer #4CC(O)(C(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)O1715.5Semi standard non polar33892256
Methylisocitric acid,2TMS,isomer #5CC(O)(C(=O)O)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1784.8Semi standard non polar33892256
Methylisocitric acid,2TMS,isomer #6CC(O)(C(=O)O[Si](C)(C)C)C(CC(=O)O)C(=O)O[Si](C)(C)C1734.3Semi standard non polar33892256
Methylisocitric acid,3TMS,isomer #1CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)O1795.0Semi standard non polar33892256
Methylisocitric acid,3TMS,isomer #2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(CC(=O)O)C(=O)O[Si](C)(C)C1807.8Semi standard non polar33892256
Methylisocitric acid,3TMS,isomer #3CC(O[Si](C)(C)C)(C(=O)O)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1825.7Semi standard non polar33892256
Methylisocitric acid,3TMS,isomer #4CC(O)(C(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1789.4Semi standard non polar33892256
Methylisocitric acid,4TMS,isomer #1CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1864.4Semi standard non polar33892256
Methylisocitric acid,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(CC(=O)O)C(=O)O1996.9Semi standard non polar33892256
Methylisocitric acid,1TBDMS,isomer #2CC(O)(C(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1992.5Semi standard non polar33892256
Methylisocitric acid,1TBDMS,isomer #3CC(O)(C(=O)O)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1981.8Semi standard non polar33892256
Methylisocitric acid,1TBDMS,isomer #4CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O1947.3Semi standard non polar33892256
Methylisocitric acid,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O2217.8Semi standard non polar33892256
Methylisocitric acid,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2228.1Semi standard non polar33892256
Methylisocitric acid,2TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2240.1Semi standard non polar33892256
Methylisocitric acid,2TBDMS,isomer #4CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2214.3Semi standard non polar33892256
Methylisocitric acid,2TBDMS,isomer #5CC(O)(C(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2237.3Semi standard non polar33892256
Methylisocitric acid,2TBDMS,isomer #6CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2221.9Semi standard non polar33892256
Methylisocitric acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2465.1Semi standard non polar33892256
Methylisocitric acid,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2480.1Semi standard non polar33892256
Methylisocitric acid,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2488.5Semi standard non polar33892256
Methylisocitric acid,3TBDMS,isomer #4CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2447.3Semi standard non polar33892256
Methylisocitric acid,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2661.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylisocitric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9700000000-5e955ef633a08113ea4b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylisocitric acid GC-MS (4 TMS) - 70eV, Positivesplash10-004i-6237900000-699512d84d6d00556b852017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylisocitric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 10V, Positive-QTOFsplash10-000l-0900000000-f2ba7990914621684f432015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 20V, Positive-QTOFsplash10-00xs-6900000000-56bcf049292c1d2aec9f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 40V, Positive-QTOFsplash10-01bc-5900000000-5450b7d1dc2e0d752d8f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 10V, Negative-QTOFsplash10-0909-2910000000-76e456521d06eb2df3062015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 20V, Negative-QTOFsplash10-014i-2900000000-9ff275785270b3b9744a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 40V, Negative-QTOFsplash10-00di-9300000000-08a246451feb097e60ee2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 10V, Negative-QTOFsplash10-014i-0900000000-1f979af8cdefad8b7fc22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 20V, Negative-QTOFsplash10-014i-0900000000-72ddc9d43332ef4d4c1e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 40V, Negative-QTOFsplash10-014l-7900000000-b552ff6cfa53a6d1478c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 10V, Positive-QTOFsplash10-000j-0910000000-69d3ffec30c69b1509982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 20V, Positive-QTOFsplash10-0fxy-2900000000-cfe61511f4feda2229312021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylisocitric acid 40V, Positive-QTOFsplash10-00di-9100000000-7f3760d40cf2db6bf9eb2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023929
KNApSAcK IDNot Available
Chemspider ID498
KEGG Compound IDC04593
BioCyc IDCPD-618
BiGG ID44122
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound513
PDB IDNot Available
ChEBI ID142525
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available