NP-MRD: Showing NP-Card for Isopropyl tartaric acid (NP0046404)

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Record Information

Version

2.0

Created at

2022-03-17 19:57:29 UTC

Updated at

2022-03-17 19:57:29 UTC

NP-MRD ID

NP0046404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopropyl tartaric acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007301516532D          

 15 14  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  6  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046404

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O6/c1-3(2)13-7(12)5(9)4(8)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t4-,5-/m1/s1

> <INCHI_KEY>
SSZYZSRPAKZEIB-RFZPGFLSSA-N

> <FORMULA>
C7H12O6

> <MOLECULAR_WEIGHT>
192.167

> <EXACT_MASS>
192.063388106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.665619212036038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxy-4-oxo-4-(propan-2-yloxy)butanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.9095228533333336

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.745557095502033

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4929119757875506

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330746087335906

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
40.1499

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2,3-dihydroxy-4-isopropoxy-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.667   1.540   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2   13                                                  
CONECT    4    5    6    8   14                                             
CONECT    5    4    7    9   15                                             
CONECT    6    4   10   11                                                  
CONECT    7    5   12   13                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    3    7                                                       
CONECT   14    4                                                            
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
Isopropyl tartarate	Generator

Chemical Formula

C₇H₁₂O₆

Average Mass

192.1670 Da

Monoisotopic Mass

192.06339 Da

IUPAC Name

(2R,3R)-2,3-dihydroxy-4-oxo-4-(propan-2-yloxy)butanoic acid

Traditional Name

(2R,3R)-2,3-dihydroxy-4-isopropoxy-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=O)[C@@]([H])(O)C(=O)OC(C)C

InChI Identifier

InChI=1S/C7H12O6/c1-3(2)13-7(12)5(9)4(8)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t4-,5-/m1/s1

InChI Key

SSZYZSRPAKZEIB-RFZPGFLSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Short-chain hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Carboxylic acid ester
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.79	ALOGPS
logP	-0.91	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.15 m³·mol⁻¹	ChemAxon
Polarizability	17.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004227

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15151925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isopropyl tartaric acid (NP0046404)

MOL for NP0046404 (Isopropyl tartaric acid)

3D MOL for NP0046404 (Isopropyl tartaric acid)

3D SDF for NP0046404 (Isopropyl tartaric acid)

3D-SDF for NP0046404 (Isopropyl tartaric acid)

PDB for NP0046404 (Isopropyl tartaric acid)

3D PDB for NP0046404 (Isopropyl tartaric acid)

SMILES for NP0046404 (Isopropyl tartaric acid)

INCHI for NP0046404 (Isopropyl tartaric acid)

Structure for NP0046404 (Isopropyl tartaric acid)

3D Structure for NP0046404 (Isopropyl tartaric acid)