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Showing NP-Card for 2-Phospho-D-glyceric acid (NP0044290)

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Record Information
Version2.0
Created at2022-02-14 20:48:04 UTC
Updated at2022-03-10 22:17:05 UTC
NP-MRD IDNP0044290
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Phospho-D-glyceric acid
Description2-Phospho-D-glyceric acid, also known as 2-phospho-D-glycerate or D-glycerate 2-phosphate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2-Phospho-D-glyceric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phospho-D-glyceric acid exists in all living species, ranging from bacteria to humans. Within humans, 2-phospho-D-glyceric acid participates in a number of enzymatic reactions. In particular, 2-phospho-D-glyceric acid can be biosynthesized from 3-phosphoglyceric acid; which is mediated by the enzyme phosphoglycerate mutase 2. In addition, 2-phospho-D-glyceric acid can be converted into phosphoenolpyruvic acid through the action of the enzyme Alpha-enolase. In humans, 2-phospho-D-glyceric acid is involved in the metabolic disorder called the glycogen storage disease type 1A (gsd1a) or von gierke disease pathway. Outside of the human body, 2-Phospho-D-glyceric acid has been detected, but not quantified in, rices. This could make 2-phospho-D-glyceric acid a potential biomarker for the consumption of these foods. A 2-Phospho-D-glyceric acid in which the glyceric acid moiety has D (R) configuration. 2-Phospho-D-glyceric acid 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 NP0044290 (2-Phospho-D-glyceric acid)


  Mrv1652309042000292D          

 11 10  0  0  0  0            999 V2000
10018.431310018.7965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10018.431310017.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.146710017.5560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10018.733810016.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.863210017.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.559610016.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.716110019.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.000810018.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.716110020.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.146710019.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.863210018.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0044290 (2-Phospho-D-glyceric acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.0536   -0.7337   -2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.1213   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.4265   -1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.0107   -0.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1978   -0.6792    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.0666    1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.6250   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    0.3922    0.0063 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.6252    1.8598   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.0587    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.1250   -1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    1.4034   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.0567    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.5357    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -1.7607    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.5709    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    0.5420    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.7605   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  7  1  0
  8  7  1  6
  8 10  1  0
  8 11  1  0
  8  9  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  6 16  1  0
  5 14  1  0
  5 15  1  0
  4 13  1  1
 10 17  1  0
 11 18  1  0
  3 12  1  0
M  END
Download

3D SDF for NP0044290 (2-Phospho-D-glyceric acid)


  Mrv1652309042000292D          

 11 10  0  0  0  0            999 V2000
10018.431310018.7965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10018.431310017.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.146710017.5560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10018.733810016.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.863210017.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.559610016.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.716110019.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.000810018.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.716110020.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.146710019.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.863210018.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044290

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
GXIURPTVHJPJLF-UWTATZPHSA-N

> <FORMULA>
C3H7O7P

> <MOLECULAR_WEIGHT>
186.0572

> <EXACT_MASS>
185.99293909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.363889103214117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.483549412336347

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
31.2564

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-2-phosphoglycerate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0044290 (2-Phospho-D-glyceric acid)

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PDB for NP0044290 (2-Phospho-D-glyceric acid)
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    8701.0728701.753   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8701.0728700.211   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0    8702.4078699.438   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0    8701.6368698.103   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8703.7458700.211   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8703.1788698.103   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8699.7378702.520   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8698.4018701.753   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8699.7378704.062   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8702.4078702.520   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8703.7458701.753   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0044290 (2-Phospho-D-glyceric acid)
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SMILES for NP0044290 (2-Phospho-D-glyceric acid)
OC[C@@H](OP(O)(O)=O)C(O)=O
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INCHI for NP0044290 (2-Phospho-D-glyceric acid)
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
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View in JSmol
Synonyms
ValueSource
2-Phospho-D-glycerateChEBI
2-PHOSPHOGLYCERIC ACIDChEBI
D-Glycerate 2-phosphateChEBI
2-Phospho-(R)-glycerateKegg
2-PHOSPHOGLYCERateGenerator
D-Glyceric acid 2-phosphoric acidGenerator
2-Phospho-(R)-glyceric acidGenerator
(2R)-3-Hydroxy-2-(phosphonooxy)propanoateHMDB
(2R)-3-Hydroxy-2-(phosphonooxy)propanoic acidHMDB
3-D-Hydroxy-2-phosphonooxy-propanoateHMDB
3-D-Hydroxy-2-phosphonooxy-propanoic acidHMDB
D-(+)-2-Phosphoglyceric acidHMDB
D-2-Phosphoglyceric acidHMDB
D-Glyceric acid 2-phosphateHMDB
2-Phospho-D-glyceric acidHMDB
Chemical FormulaC3H7O7P
Average Mass186.0572 Da
Monoisotopic Mass185.99294 Da
IUPAC Name(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid
Traditional Name(+-)-2-phosphoglycerate
CAS Registry Number3443-57-0
SMILES
OC[C@@H](OP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
InChI KeyGXIURPTVHJPJLF-UWTATZPHSA-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
Escherichia coliBacteria
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
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OpuntiaFooDB
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PhysalisFooDB
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Piper nigrum L.FooDB
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Polygonum alpinumFooDB
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Prunus armeniacaFooDB
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Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
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Pyrus communisFooDB
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QuercusFooDB
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Rheum rhabarbarumFooDB
Ribes aureumFooDB
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RosaFooDB
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
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RumexFooDB
Rumex acetosaFooDB
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Salix pulchraFooDB
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Sambucus nigraFooDB
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TriticumFooDB
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Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentSugar acids and derivatives  
Alternative Parents
Substituents
  • Beta-hydroxy acid
    • 

  • Glyceric_acid
    • 

  • Monoalkyl phosphate
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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-2.2ALOGPS
logP-1.6ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)0.81ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.26 m³·mol⁻¹ChemAxon
Polarizability13.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003391  
DrugBank IDDB01709  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001407  
KNApSAcK IDC00000123  
Chemspider ID388411  
KEGG Compound IDC00631  
BioCyc ID2-PG  
BiGG ID35542  
Wikipedia LinkNot Available
METLIN ID6915  
PubChem Compound439278  
PDB IDNot Available
ChEBI ID17835  
Good Scents IDNot Available
References
General References
  1. Zhang E, Lebioda L, Chen Y, Brewer JM, Hatada M, Minor W: Crystallization at low salt concentration and alkaline pH and preliminary crystallographic data for a monoclinic form of yeast enolase. Acta Crystallogr D Biol Crystallogr. 1994 May 1;50(Pt 3):335-6. doi: 10.1107/S0907444994000740. [PubMed:15299448  ] 
  2. Liu H, Zeng H, Yao Q, Yuan J, Zhang Y, Qiu D, Yang X, Yang H, Liu Z: Steinernema glaseri surface enolase: molecular cloning, biological characterization, and role in host immune suppression. Mol Biochem Parasitol. 2012 Oct;185(2):89-98. doi: 10.1016/j.molbiopara.2012.06.006. Epub 2012 Jun 28. [PubMed:22750626  ] 
  3. Jiang W, Han X, Wang Q, Li X, Yi L, Liu Y, Ding C: Vibrio parahaemolyticus enolase is an adhesion-related factor that binds plasminogen and functions as a protective antigen. Appl Microbiol Biotechnol. 2014 Jun;98(11):4937-48. doi: 10.1007/s00253-013-5471-z. Epub 2014 Jan 16. [PubMed:24430205  ]