Np mrd loader

Showing NP-Card for Methyl 3-hydroxyisovalerate (NP0047270)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-03-17 20:37:24 UTC
Updated at2022-03-17 20:37:24 UTC
NP-MRD IDNP0047270
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 3-hydroxyisovalerate
DescriptionMethyl 3-hydroxyisovalerate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 3-hydroxyisovalerate is found in Juglans nigra. Methyl 3-hydroxyisovalerate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047270 (Methyl 3-hydroxyisovalerate)


  Mrv0541 02241220042D          

  9  8  0  0  0  0            999 V2000
    1.4562   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -0.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for NP0047270 (Methyl 3-hydroxyisovalerate)

Download
3D SDF for NP0047270 (Methyl 3-hydroxyisovalerate)

  Mrv0541 02241220042D          

  9  8  0  0  0  0            999 V2000
    1.4562   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -0.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047270

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3

> <INCHI_KEY>
JNURPEZKOSMRMZ-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.823760275379193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.039464725000000034

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.12964791089275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742092003775509

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
32.8714

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047270 (Methyl 3-hydroxyisovalerate)
Download
PDB for NP0047270 (Methyl 3-hydroxyisovalerate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.718  -1.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.988   0.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.678   1.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.678   0.365   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.988   1.174   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.344   0.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.179  -1.024   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.344   1.016   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.724  -1.174   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7    8                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0047270 (Methyl 3-hydroxyisovalerate)
Download
SMILES for NP0047270 (Methyl 3-hydroxyisovalerate)
COC(=O)CC(C)(C)O
Download
INCHI for NP0047270 (Methyl 3-hydroxyisovalerate)
InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
Methyl 3-hydroxyisovaleric acidGenerator
Chemical FormulaC6H12O3
Average Mass132.1577 Da
Monoisotopic Mass132.07864 Da
IUPAC Namemethyl 3-hydroxy-3-methylbutanoate
Traditional Namemethyl 3-hydroxy-3-methylbutanoate
CAS Registry Number6149-45-7
SMILES
COC(=O)CC(C)(C)O
InChI Identifier
InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3
InChI KeyJNURPEZKOSMRMZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Juglans nigraLOTUS Database
Juglans nigra L.FooDB
Vaccinium myrtillusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid methyl esters  
Alternative Parents
Substituents
  • Fatty acid methyl ester
    • 

  • Methyl ester
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.48ALOGPS
logP0.039ChemAxon
logS-0.1ALOGPS
pKa (Strongest Acidic)15.13ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.87 m³·mol⁻¹ChemAxon
Polarizability13.82 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 IDFDB008102  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available