Showing metabocard for (R)-3-Hydroxy-3-methyl-2-oxopentanoate (MMDBc0029952)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:06 UTC
Update Date2022-08-31 17:37:55 UTC
Metabolite IDMMDBc0029952
Metabolite Identification
Common Name(R)-3-Hydroxy-3-methyl-2-oxopentanoate
Description(r)-3-hydroxy-3-methyl-2-oxopentanoate belongs to the class of Branched Fatty Acids. These are fatty acids containing a branched chain. (inferred from compound structure)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9f01f58>


  Mrv0541 08131209212D          

 10  9  0  0  0  0            999 V2000
    1.5395    1.2375    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
    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  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   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  0  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
  5  4  1  0  0  0  0
  6  2  1  1  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9f01f58>

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3D SDF for #<Metabolite:0x00005645c9f01f58>

  Mrv0541 08131209212D          

 10  9  0  0  0  0            999 V2000
    1.5395    1.2375    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
    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  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   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  0  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
  5  4  1  0  0  0  0
  6  2  1  1  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029952

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1

> <INCHI_KEY>
YJVOWRAWFXRESP-ZCFIWIBFSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.695228314120005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.7726784306666665

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.395360270236871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1617549062499117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.661567508477493

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.423100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9f01f58>
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PDB for #<Metabolite:0x00005645c9f01f58>
HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    6                                                       
CONECT    4    5    6    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    2    3    4   10                                             
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00005645c9f01f58>
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SMILES for #<Metabolite:0x00005645c9f01f58>
CC[C@@](C)(O)C(=O)C(O)=O
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INCHI for #<Metabolite:0x00005645c9f01f58>
InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1
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Synonyms
ValueSource
(R)-3-Hydroxy-3-methyl-2-oxovaleric acidChEBI
(R)-3-Hydroxy-3-methyl-2-oxovalerateGenerator
(R)-3-Hydroxy-3-methyl-2-oxopentanoic acidGenerator
(R)-3-Hydroxy-3-methyl-2-oxopentanoateGenerator
Molecular FormulaC6H10O4
Average Mass146.1412
Monoisotopic Mass146.057908808
IUPAC Name(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid
Traditional Name(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@@](C)(O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1
InChI KeyYJVOWRAWFXRESP-ZCFIWIBFSA-N