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Showing NP-Card for 2-Hydroxyisocaproic acid (NP0002704)

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Record Information
Version1.0
Created at2020-11-23 19:38:21 UTC
Updated at2024-04-19 10:01:58 UTC
NP-MRD IDNP0002704
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxyisocaproic acid
Provided ByBMRBBMRB logo
DescriptionD-Leucic acid, also known as D-leucate or delta-leucic acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. It was first documented in 1996 (PMID: 8605029). Based on a literature review a small amount of articles have been published on D-Leucic acid (PMID: 17984079) (PMID: 9126801) (PMID: 9766851).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002704 (2-Hydroxyisocaproic acid)


     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.6723   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -2.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    1.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -1.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -3.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    2.3243    0.0000 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  1
  1 11  1  0
  1 12  1  0
  2 13  1  1
  3 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  1
  4 18  1  0
  5 19  1  1
  6 20  1  0
  9 21  1  0
M  END
Download

3D MOL for NP0002704 (2-Hydroxyisocaproic acid)

NP0002704
     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2291   -0.9865   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.3683    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.9833    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -0.2030   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    0.4205    0.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6543   -0.4118    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5600   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    1.2727   -1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -0.0968   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.7686    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.6573   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -2.0879   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.0079    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.8858    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    1.6740    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.3568    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -1.2339   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.3965   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.4388    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.0424    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -1.1241   -0.6802 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  0
  9 21  1  0
M  END
Download

3D SDF for NP0002704 (2-Hydroxyisocaproic acid)


     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.6723   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -2.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    1.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -1.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -3.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    2.3243    0.0000 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  1
  1 11  1  0
  1 12  1  0
  2 13  1  1
  3 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  1
  4 18  1  0
  5 19  1  1
  6 20  1  0
  9 21  1  0
M  END
> <DATABASE_ID>
NP0002704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

> <INCHI_KEY>
LVRFTAZAXQPQHI-RXMQYKEDSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.706299606781844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.7822806383333333

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.276112311717824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.257807082104199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.801045430820605

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.513400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-α-hydroxyisocaproate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002704 (2-Hydroxyisocaproic acid)

NP0002704
     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2291   -0.9865   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.3683    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.9833    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -0.2030   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    0.4205    0.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6543   -0.4118    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.5600   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    1.2727   -1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -0.0968   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.7686    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.6573   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -2.0879   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.0079    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.8858    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    1.6740    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.3568    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -1.2339   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.3965   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.4388    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.0424    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -1.1241   -0.6802 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  0
  9 21  1  0
M  END
Download

PDB for NP0002704 (2-Hydroxyisocaproic acid)

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  O   UNK     0      44.910 -32.152   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.578 -30.612   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      46.244 -28.301   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      42.243 -30.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.577 -29.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.910 -30.612   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.909 -29.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.243 -32.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.244 -29.842   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    5    7    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    2    3    6                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for NP0002704 (2-Hydroxyisocaproic acid)

COMPND    NP0002704
HETATM    1  C1  UNL     1      -2.229  -0.987  -0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.050  -0.368   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.417   0.983   0.935  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.108  -0.203  -0.613  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.286   0.420   0.089  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.654  -0.412   1.127  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.395   0.560  -0.900  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.270   1.273  -1.921  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.608  -0.097  -0.722  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.158  -0.769   0.207  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.332  -0.657  -1.407  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.040  -2.088  -0.403  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.716  -1.008   1.177  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.383   0.886   1.492  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.536   1.674   0.063  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.643   1.357   1.604  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.381  -1.234  -0.955  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.182   0.396  -1.497  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.009   1.439   0.410  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.360  -0.042   1.997  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.615  -1.124  -0.680  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5    6    7   19
CONECT    6   20
CONECT    7    8    8    9
CONECT    9   21
END
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SMILES for NP0002704 (2-Hydroxyisocaproic acid)

CC(C)C[C@@H](O)C(O)=O
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INCHI for NP0002704 (2-Hydroxyisocaproic acid)

InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
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View in JSmol
Synonyms
ValueSource
(R)-2-Hydroxy-4-methylvaleric acidChEBI
(R)-2-Hydroxyisocaproic acidChEBI
(R)-Leucic acidChEBI
2-Hydroxy-4-methyl-D-valeric acidChEBI
alpha-Hydroxyisocaproic acidChEBI
D-2-Hydroxy-4-methylpentanoic acidChEBI
D-2-Hydroxy-4-methylvaleric acidChEBI
D-2-Hydroxyisocaproic acidChEBI
delta-Leucic acidChEBI
Leucic acidChEBI
D-2-HydroxyisocaproateKegg
(R)-2-Hydroxy-4-methylpentanoateKegg
D-LeucateKegg
(R)-2-Hydroxy-4-methylvalerateGenerator
(R)-2-HydroxyisocaproateGenerator
(R)-LeucateGenerator
2-Hydroxy-4-methyl-D-valerateGenerator
a-HydroxyisocaproateGenerator
a-Hydroxyisocaproic acidGenerator
alpha-HydroxyisocaproateGenerator
Α-hydroxyisocaproateGenerator
Α-hydroxyisocaproic acidGenerator
D-2-Hydroxy-4-methylpentanoateGenerator
D-2-Hydroxy-4-methylvalerateGenerator
delta-LeucateGenerator
Δ-leucateGenerator
Δ-leucic acidGenerator
LeucateGenerator
(R)-2-Hydroxy-4-methylpentanoic acidGenerator
(-)-2-HydroxyisocaproateHMDB
(-)-2-Hydroxyisocaproic acidHMDB
(-)-a-HydroxyisocaproateHMDB
(-)-a-Hydroxyisocaproic acidHMDB
(-)-alpha-HydroxyisocaproateHMDB
(-)-alpha-Hydroxyisocaproic acidHMDB
(R)-2-Hydroxy-4-methyl-pentanoateHMDB
(R)-2-Hydroxy-4-methyl-pentanoic acidHMDB
2-Hydroxy-4-methyl-delta-valerateHMDB
2-Hydroxy-4-methyl-delta-valeric acidHMDB
D-a-HydroxyisocaproateHMDB
D-a-Hydroxyisocaproic acidHMDB
delta-2-Hydroxy-4-methylpentanoateHMDB
delta-2-Hydroxy-4-methylpentanoic acidHMDB
delta-2-Hydroxy-4-methylvalerateHMDB
delta-2-Hydroxy-4-methylvaleric acidHMDB
delta-2-HydroxyisocaproateHMDB
delta-2-Hydroxyisocaproic acidHMDB
delta-alpha-HydroxyisocaproateHMDB
delta-alpha-Hydroxyisocaproic acidHMDB
Chemical FormulaC6H12O3
Average Mass132.1577 Da
Monoisotopic Mass132.07864 Da
IUPAC Name(2R)-2-hydroxy-4-methylpentanoic acid
Traditional Name(-)-α-hydroxyisocaproate
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
InChI KeyLVRFTAZAXQPQHI-RXMQYKEDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-12-21View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201.216488466 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point251.31 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility165500 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.522 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP0.5ALOGPS
logP0.78ChemAxon
logS-0.03ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.51 m³·mol⁻¹ChemAxon
Polarizability13.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000624
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022149
KNApSAcK IDNot Available
Chemspider ID388986
KEGG Compound IDC03264
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Hydroxyisocaproic acid
METLIN ID5597
PubChem Compound439960
PDB IDNot Available
ChEBI ID55534
Good Scents IDrw1118401
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Marschall HU, Roeb E, Yildiz Y, Busch N, Nguyen H, Purucker E, Thomas HG, Matern S: Study of human isoursodeoxycholic acid metabolism. J Hepatol. 1997 Apr;26(4):863-70. doi: 10.1016/s0168-8278(97)80254-1. [PubMed:9126801 ]
  3. Heil M, Podebrad F, Beck T, Mosandl A, Sewell AC, Bohles H: Enantioselective multidimensional gas chromatography-mass spectrometry in the analysis of urinary organic acids. J Chromatogr B Biomed Sci Appl. 1998 Sep 4;714(2):119-26. doi: 10.1016/s0378-4347(98)00233-3. [PubMed:9766851 ]
  4. Chiou AJ, Ong GT, Wang KT, Chiou SH, Wu SH: Conformational study of two linear hexapeptides by two-dimensional NMR and computer-simulated modeling: implication for peptide cyclization in solution. Biochem Biophys Res Commun. 1996 Feb 15;219(2):572-9. doi: 10.1006/bbrc.1996.0275. [PubMed:8605029 ]