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Showing NP-Card for 2-Hydroxyvaleric acid (NP0083429)

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Record Information
Version2.0
Created at2022-04-29 04:28:47 UTC
Updated at2022-04-29 04:28:47 UTC
NP-MRD IDNP0083429
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxyvaleric acid
Description2-Hydroxyvaleric acid, also known as a-hydroxy-N-valerate or (+-)-2-hydroxypentanoate, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. A 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. 2-Hydroxyvaleric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Hydroxyvaleric acid is found in Aloe africana, Chlamydomonas reinhardtii and Homo sapiens (Urine). 2-Hydroxyvaleric acid exists in all eukaryotes, ranging from yeast to humans.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083429 (2-Hydroxyvaleric acid)


  Mrv0541 02231219142D          

  8  7  0  0  0  0            999 V2000
   17.8875   -4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163   -4.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   -2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4585   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8875   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for NP0083429 (2-Hydroxyvaleric acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.1358    0.6288   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.7426   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.7285    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.2640   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2883    1.5736   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.1120    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.0788    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -1.1070    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    1.2734   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    1.0725    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.5426    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.1249   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -1.4199    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.7278    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.5132    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.0034   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.0856    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014   -1.2707    0.0133 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
  4  5  1  0
  4  6  1  0
  6  8  1  0
  6  7  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  6
  5 17  1  0
  8 18  1  0
M  END
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3D SDF for NP0083429 (2-Hydroxyvaleric acid)


  Mrv0541 02231219142D          

  8  7  0  0  0  0            999 V2000
   17.8875   -4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163   -4.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   -2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4585   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8875   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
JRHWHSJDIILJAT-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.834773660076316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypentanoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.49526154199999994

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284641269964371

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1421099451224626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7973131043245454

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
27.9648

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanoic acid, 2-hydroxy-

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0083429 (2-Hydroxyvaleric acid)

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PDB for NP0083429 (2-Hydroxyvaleric acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      33.390  -9.309   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.057  -7.770   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.724  -5.459   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      32.056  -6.999   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.723  -7.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.390  -7.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.389  -6.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.724  -6.999   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    1    4    8                                                  
CONECT    7    5                                                            
CONECT    8    2    3    6                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0083429 (2-Hydroxyvaleric acid)
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SMILES for NP0083429 (2-Hydroxyvaleric acid)
CCCC(O)C(O)=O
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INCHI for NP0083429 (2-Hydroxyvaleric acid)
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
alpha-Hydroxy-N-valeric acidChEBI
alpha-Hydroxyvaleric acidChEBI
a-Hydroxy-N-valerateGenerator
a-Hydroxy-N-valeric acidGenerator
alpha-Hydroxy-N-valerateGenerator
Α-hydroxy-N-valerateGenerator
Α-hydroxy-N-valeric acidGenerator
a-HydroxyvalerateGenerator
a-Hydroxyvaleric acidGenerator
alpha-HydroxyvalerateGenerator
Α-hydroxyvalerateGenerator
Α-hydroxyvaleric acidGenerator
2-HydroxyvalerateGenerator
(+-)-2-HydroxypentanoateHMDB
(+-)-2-Hydroxypentanoic acidHMDB
(S)-2-Hydroxyvaleric acidHMDB
2-Hydroxy-pentanoateHMDB
2-Hydroxy-pentanoic acidHMDB
2-HydroxypentanoateHMDB
2-Hydroxypentanoic acidHMDB
DL-2-Hydroxy valeric acidHMDB
DL-2-Hydroxy valerateHMDB
2-Hydroxyvaleric acidChEBI
Chemical FormulaC5H10O3
Average Mass118.1311 Da
Monoisotopic Mass118.06299 Da
IUPAC Name2-hydroxypentanoic acid
Traditional Namepentanoic acid, 2-hydroxy-
CAS Registry NumberNot Available
SMILES
CCCC(O)C(O)=O
InChI Identifier
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChI KeyJRHWHSJDIILJAT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aloe africanaLOTUS Database
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chlamydomonas reinhardtiiLOTUS Database
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Homo sapiens (Urine)Animalia
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 Parents
Substituents
  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen 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
logP0.26ALOGPS
logP0.5ChemAxon
logS0.24ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.96 m³·mol⁻¹ChemAxon
Polarizability11.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001863  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022717  
KNApSAcK IDNot Available
Chemspider ID88482  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98009  
PDB IDNot Available
ChEBI ID60647  
Good Scents IDNot Available
References
General References