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Showing NP-Card for l-(+)-tartaric acid (NP0142263)

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Record Information
Version2.0
Created at2022-09-01 20:45:56 UTC
Updated at2022-09-01 20:45:56 UTC
NP-MRD IDNP0142263
Secondary Accession NumbersNone
Natural Product Identification
Common Namel-(+)-tartaric acid
DescriptionD-Tartaric acid, also known as (S,S)-tartarate or D-threaric acid, 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. D-Tartaric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). The D-enantiomer of tartaric acid. Outside of the human body, D-Tartaric acid has been detected, but not quantified in, loquats. This could make D-tartaric acid a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0142263 (l-(+)-tartaric acid)


  Mrv1652309121709232D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  6  0  0  0
M  END
Download

3D MOL for NP0142263 (l-(+)-tartaric acid)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.6035   -2.2032    0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.2726    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -1.6610   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.1145    0.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6523    0.8363   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.3641   -0.5172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7982    1.7455   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.2996    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -1.5482    0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    0.4602    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.1330   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.5781    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.5358   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    0.0645   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    1.9749    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    1.4437    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  4  1  0
  4  5  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  7 15  1  0
  6 14  1  6
  4 12  1  1
  5 13  1  0
  3 11  1  0
 10 16  1  0
M  END
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3D SDF for NP0142263 (l-(+)-tartaric acid)


  Mrv1652309121709232D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0142263

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1

> <INCHI_KEY>
FEWJPZIEWOKRBE-LWMBPPNESA-N

> <FORMULA>
C4H6O6

> <MOLECULAR_WEIGHT>
150.0868

> <EXACT_MASS>
150.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.606470725781922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
26.2134

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tartaric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0142263 (l-(+)-tartaric acid)

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PDB for NP0142263 (l-(+)-tartaric acid)
HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0142263 (l-(+)-tartaric acid)
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SMILES for NP0142263 (l-(+)-tartaric acid)
O[C@@H]([C@H](O)C(O)=O)C(O)=O
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INCHI for NP0142263 (l-(+)-tartaric acid)
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
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View in JSmol
Synonyms
ValueSource
(-)-(S,S)-Tartaric acidChEBI
(-)-D-Tartaric acidChEBI
(-)-Tartaric acidChEBI
(-)-WeinsaeureChEBI
(2S,3S)-(-)-Tartaric acidChEBI
(2S,3S)-Tartaric acidChEBI
(S,S)-(-)-Tartaric acidChEBI
(S,S)-Tartaric acidChEBI
D(-)-TARTARIC ACIDChEBI
D-(-)-Tartaric acidChEBI
D-Threaric acidChEBI
LinksweinsaeureChEBI
(S,S)-TartrateKegg
D-TartrateKegg
(-)-(S,S)-TartarateGenerator
(-)-D-TartarateGenerator
(-)-TartarateGenerator
(2S,3S)-(-)-TartarateGenerator
(2S,3S)-TartarateGenerator
(S,S)-(-)-TartarateGenerator
(S,S)-TartarateGenerator
D(-)-TARTARateGenerator
D-(-)-TartarateGenerator
D-ThrearateGenerator
(S,S)-Tartric acidGenerator
D-Tartric acidGenerator
D-TartarateGenerator
(2S,3S)-2,3-Dihydroxybutanedioic acidHMDB
TartrateHMDB
Calcium tartrateMeSH
Tartaric acid, ((r*,r*)-(+-))-isomerMeSH
(R*,r*)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium saltMeSH
Aluminum tartrateMeSH
Sodium ammonium tartrateMeSH
Tartaric acid, (R-(r*,r*))-isomerMeSH
Tartaric acid, (S-(r*,r*))-isomerMeSH
Ammonium tartrateMeSH
Calcium tartrate tetrahydrateMeSH
Potassium tartrateMeSH
Seignette saltMeSH
Sodium potassium tartrateMeSH
Stannous tartrateMeSH
Tartaric acidMeSH
Tartaric acid, (r*,s*)-isomerMeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r*,r*)-(+-)-isomerMeSH
Tartaric acid, calcium salt, (R-r*,r*)-isomerMeSH
MN(III) tartrateMeSH
Sodium tartrateMeSH
Tartaric acid, monoammonium salt, (R-(r*,r*))-isomerMeSH
Chemical FormulaC4H6O6
Average Mass150.0868 Da
Monoisotopic Mass150.01644 Da
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid
Traditional NameD-tartaric acid
CAS Registry NumberNot Available
SMILES
O[C@@H]([C@H](O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
InChI KeyFEWJPZIEWOKRBE-LWMBPPNESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Short-chain hydroxy acid
    • 

  • Sugar acid
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Alpha-hydroxy acid
    • 

  • Fatty acid
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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-1.3ALOGPS
logP-1.8ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.21 m³·mol⁻¹ChemAxon
Polarizability11.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029878  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001110  
KNApSAcK IDNot Available
Chemspider ID388726  
KEGG Compound IDC02107  
BioCyc IDD-TARTRATE  
BiGG IDNot Available
Wikipedia LinkTartaric acid  
METLIN IDNot Available
PubChem Compound439655  
PDB IDTAR  
ChEBI ID15672  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]