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Showing NP-Card for 2-Isopropyl citrate (NP0337006)

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Record Information
Version2.0
Created at2024-09-11 08:51:21 UTC
Updated at2024-09-11 08:51:21 UTC
NP-MRD IDNP0337006
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Isopropyl citrate
Description2-Isopropyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 2-Isopropyl citrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Sequestrant and antioxidant for margarine and other foodstuffs. It is a plasticiser for food contact packaging. 2-Isopropyl citrate is a sequestrant and antioxidant for margarine and other foodstuffs.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337006 (2-Isopropyl citrate)


  Mrv0541 05061310122D          

 16 15  0  0  0  0            999 V2000
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  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  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
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3D MOL for NP0337006 (2-Isopropyl citrate)

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3D SDF for NP0337006 (2-Isopropyl citrate)

  Mrv0541 05061310122D          

 16 15  0  0  0  0            999 V2000
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  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  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)OC(=O)C(O)(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
VRBUFFFVTDWWMY-UHFFFAOYSA-N

> <FORMULA>
C9H14O7

> <MOLECULAR_WEIGHT>
234.2033

> <EXACT_MASS>
234.073952802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.43795234857874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-[(propan-2-yloxy)carbonyl]pentanedioic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.4034104166666671

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.303332032096942

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5987790806997313

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1903449708176845

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
49.5604

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-(isopropoxycarbonyl)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337006 (2-Isopropyl citrate)
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PDB for NP0337006 (2-Isopropyl citrate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.541   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6    9                                                       
CONECT    4    7    9                                                       
CONECT    5    1    2   16                                                  
CONECT    6    3   10   11                                                  
CONECT    7    4   12   13                                                  
CONECT    8    9   14   16                                                  
CONECT    9    3    4    8   15                                             
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0337006 (2-Isopropyl citrate)
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SMILES for NP0337006 (2-Isopropyl citrate)
CC(C)OC(=O)C(O)(CC(O)=O)CC(O)=O
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INCHI for NP0337006 (2-Isopropyl citrate)
InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
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Synonyms
ValueSource
2-Isopropyl citric acidGenerator
3-Hydroxy-3-[(propan-2-yloxy)carbonyl]pentanedioateGenerator
Chemical FormulaC9H14O7
Average Mass234.2033 Da
Monoisotopic Mass234.07395 Da
IUPAC Name3-hydroxy-3-[(propan-2-yloxy)carbonyl]pentanedioic acid
Traditional Name3-hydroxy-3-(isopropoxycarbonyl)pentanedioic acid
CAS Registry NumberNot Available
SMILES
CC(C)OC(=O)C(O)(CC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChI KeyVRBUFFFVTDWWMY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-0.75ALOGPS
logP-0.4ChemAxon
logS-0.29ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.56 m³·mol⁻¹ChemAxon
Polarizability21.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038083  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017296  
KNApSAcK IDNot Available
Chemspider ID21163824  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57483158  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available