Showing metabocard for 3-hydroxy-3-methylhexanoic acid (MMDBc0055372)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:50:25 UTC
Update Date2022-08-12 20:09:21 UTC
Metabolite IDMMDBc0055372
Metabolite Identification
Common Name3-hydroxy-3-methylhexanoic acid
Description3-hydroxy-3-methylhexanoate belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on 3-hydroxy-3-methylhexanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd6baa598>


  Mrv1652306172221502D          

 10  9  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fecd6baa598>

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3D SDF for #<Metabolite:0x00007fecd6baa598>

  Mrv1652306172221502D          

 10  9  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055372

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(C)(O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1

> <INCHI_KEY>
RGRNSTGIHROKJB-UHFFFAOYSA-M

> <FORMULA>
C7H13O3

> <MOLECULAR_WEIGHT>
145.179

> <EXACT_MASS>
145.087017859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.198823224437895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylhexanoate

> <JCHEM_LOGP>
0.8606617289999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.079224121444177

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.761409418328586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8898182211664407

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
48.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methylhexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecd6baa598>
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PDB for #<Metabolite:0x00007fecd6baa598>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.206  -3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.127  -1.540   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8    9                                                  
CONECT    7    2    4    5   10                                             
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007fecd6baa598>
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SMILES for #<Metabolite:0x00007fecd6baa598>
CCCC(C)(O)CC([O-])=O
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INCHI for #<Metabolite:0x00007fecd6baa598>
InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1
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Synonyms
ValueSource
3-Hydroxy-3-methylhexanoic acid(1-)ChEBI
3-Hydroxy-3-methylhexanoate(1-)Generator
3-Hydroxy-3-methylhexanoic acidGenerator
Molecular FormulaC7H13O3
Average Mass145.179
Monoisotopic Mass145.087017859
IUPAC Name3-hydroxy-3-methylhexanoate
Traditional Name3-hydroxy-3-methylhexanoate
CAS Registry NumberNot Available
SMILES
CCCC(C)(O)CC([O-])=O
InChI Identifier
InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1
InChI KeyRGRNSTGIHROKJB-UHFFFAOYSA-M