Showing NP-Card for (3r)-3-hydroxy-3-methyl-2-oxopentanoic acid (NP0292630)

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Record Information
Version2.0
Created at2022-09-10 00:14:57 UTC
Updated at2022-09-10 00:14:57 UTC
NP-MRD IDNP0292630
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r)-3-hydroxy-3-methyl-2-oxopentanoic acid
DescriptionNot Available
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)

  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 NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.4164   -0.1469   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.7714   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.2147    0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0382    1.3340   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    0.7174    1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.4917    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.0229   -1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.5794    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.0483    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.2448    1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.9901   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.4164    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    0.4653   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.1077   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -1.6217    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    2.1938   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.7316   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.9336   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.4632    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -1.2406    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  END
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3D SDF for NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)

  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>
NP0292630

> <DATABASE_NAME>
NP-MRD

> <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 NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)

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PDB for NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)
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 NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)
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SMILES for NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)
CC[C@@](C)(O)C(=O)C(O)=O
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INCHI for NP0292630 ((3r)-3-hydroxy-3-methyl-2-oxopentanoic acid)
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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View in JSmol
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
Chemical FormulaC6H10O4
Average Mass146.1412 Da
Monoisotopic Mass146.05791 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassShort-chain keto acids and derivatives  
Direct ParentShort-chain keto acids and derivatives  
Alternative Parents
Substituents
  • Branched fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Short-chain keto acid
    • 

  • Methyl-branched fatty acid
    • 

  • Alpha-keto acid
    • 

  • Acyloin
    • 

  • Fatty acyl
    • 

  • Tertiary alcohol
    • 

  • Alpha-hydroxy ketone
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.03ALOGPS
logP0.77ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.42 m³·mol⁻¹ChemAxon
Polarizability13.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14463  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954026  
PDB IDNot Available
ChEBI ID34008  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]