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Showing NP-Card for (R)-2,3-Dihydroxy-3-methylvalerate (NP0044317)

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Record Information
Version2.0
Created at2022-02-14 20:48:33 UTC
Updated at2022-03-10 22:16:34 UTC
NP-MRD IDNP0044317
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-2,3-Dihydroxy-3-methylvalerate
Description(R)-2,3-Dihydroxy-3-methylvalerate, also known as (R)-2,3-dihydroxy-3-methylpentanoic acid or 1-keto-2-methylvalerate, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group (R)-2,3-Dihydroxy-3-methylvalerate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (R)-2,3-Dihydroxy-3-methylvalerate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)


  Mrv1652309042000342D          

 10  9  0  0  1  0            999 V2000
   15.4113  -13.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1244  -13.8112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6949  -13.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8150  -12.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967  -12.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8407  -13.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1206  -14.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9860  -13.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5462  -13.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8370  -12.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
Download

3D MOL for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.0190   -1.1449   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.1119    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    0.5932    0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0551    1.6008    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2090   -1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.4316   -0.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0632   -1.0366    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    0.1815   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    0.7684   -1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    0.1156   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.8244   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.1786   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -2.1425   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.5341    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.6465    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.5674    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.7818    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.2141    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    0.6757   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -1.2158   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.9877    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -0.7459    0.2908 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  6
  3  6  1  0
  6  7  1  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
  6 20  1  6
  7 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)


  Mrv1652309042000342D          

 10  9  0  0  1  0            999 V2000
   15.4113  -13.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1244  -13.8112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6949  -13.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8150  -12.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967  -12.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8407  -13.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1206  -14.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9860  -13.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5462  -13.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8370  -12.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044317

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1

> <INCHI_KEY>
PDGXJDXVGMHUIR-UJURSFKZSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.433750785635485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.2990653966666666

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.109092933547867

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.930562552523404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.320314291594766

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
33.9645

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)

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PDB for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)
HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      28.768 -25.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.099 -25.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.430 -25.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.521 -23.676   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      27.994 -23.676   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      31.436 -25.006   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      30.092 -27.462   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      26.107 -25.020   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      32.753 -25.781   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      31.429 -23.465   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    9   10                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)
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SMILES for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)
CC[C@@](C)(O)[C@@H](O)C(O)=O
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INCHI for NP0044317 ((R)-2,3-Dihydroxy-3-methylvalerate)
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1
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View in JSmol
Synonyms
ValueSource
(2R,3R)-2,3-Dihydroxy-3-methylvaleric acidChEBI
(2R,3R)-2,3-Dihydroxy-3-methylpentanoateKegg
(2R,3R)-2,3-Dihydroxy-3-methylvalerateGenerator
(2R,3R)-2,3-Dihydroxy-3-methylpentanoic acidGenerator
(R)-2,3-Dihydroxy-3-methylvaleric acidGenerator
(R) 2,3-Dihydroxy-3-methylvaleric acidHMDB
(R)-2,3-Dihydroxy-3-methylpentanoateHMDB
(R)-2,3-Dihydroxy-3-methylpentanoic acidHMDB
1-Keto-2-methylvalerateHMDB
2,3-Dihydroxy-3-methyl-valeric acidHMDB
2,3-Dihydroxy-3-methylpentanoateHMDB
2,3-Dihydroxy-3-methylpentanoic acidHMDB
2,3-Dihydroxy-valerianic acidHMDB
4,5-Dideoxy-3-C-methyl-pentonic acidHMDB
alpha,beta-Dihydroxy-beta-methylvaleric acidHMDB
CID8HMDB
DMVHMDB
(R)-2,3-Dihydroxy-3-methylvalerateHMDB, KEGG
Chemical FormulaC6H12O4
Average Mass148.1571 Da
Monoisotopic Mass148.07356 Da
IUPAC Name(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
Traditional Name(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
CAS Registry Number562-43-6
SMILES
CC[C@@](C)(O)[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1
InChI KeyPDGXJDXVGMHUIR-UJURSFKZSA-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
Abelmoschus esculentusFooDB
Actinidia chinensisFooDB
Agaricus bisporusFooDB
AgaveFooDB
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium fistulosumFooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloysia triphyllaFooDB
AmaranthusFooDB
Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anas platyrhynchosFooDB
AnatidaeFooDB
Anethum graveolensFooDB
Angelica keiskeiFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anser anserFooDB
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia dracunculusFooDB
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
Attalea speciosaFooDB
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Basella albaFooDB
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Bison bisonFooDB
Borago officinalisFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
Bubalus bubalisFooDB
Byrsonima crassifoliaFooDB
Cajanus cajanFooDB
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Carica papaya L.FooDB
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Ceratonia siliquaFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus latifoliaFooDB
Citrus limonFooDB
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colocasia esculentaFooDB
ColumbaFooDB
ColumbidaeFooDB
Corchorus olitoriusFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Dromaius novaehollandiaeFooDB
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Empetrum nigrumFooDB
Equus caballusFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Ficus caricaFooDB
Flammulina velutipesFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
Gallus gallusFooDB
Garcinia mangostanaFooDB
Gaylussacia baccataFooDB
Ginkgo bilobaFooDB
Glycine maxFooDB
GossypiumFooDB
Grifola frondosaFooDB
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Hordeum vulgareFooDB
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Lagopus mutaFooDB
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
LeporidaeFooDB
Lepus timidusFooDB
Levisticum officinaleFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Matricaria recutitaFooDB
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Oenothera biennisFooDB
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OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Origanum majoranaFooDB
Origanum onitesFooDB
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Origanum X majoricumFooDB
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Polygonum alpinumFooDB
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Pouteria sapotaFooDB
Prunus armeniacaFooDB
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Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
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Prunus tomentosaFooDB
Prunus virginianaFooDB
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Pyrus communisFooDB
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RosaFooDB
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Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
RumexFooDB
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Rumex articusFooDB
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Salix pulchraFooDB
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
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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
    • 

  • Short-chain hydroxy acid
    • 

  • Hydroxy fatty acid
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Tertiary alcohol
    • 

  • 1,2-diol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • 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
logP-0.44ALOGPS
logP-0.3ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.96 m³·mol⁻¹ChemAxon
Polarizability14.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012140  
DrugBank IDDB03675  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028798  
KNApSAcK IDNot Available
Chemspider ID395044  
KEGG Compound IDC06007  
BioCyc ID1-KETO-2-METHYLVALERATE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound448154  
PDB IDDMV  
ChEBI ID27512  
Good Scents IDNot Available
References
General References