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Showing NP-Card for Isopropyl citrate (NP0338648)

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Record Information
Version2.0
Created at2024-09-11 16:41:03 UTC
Updated at2024-09-11 16:41:04 UTC
NP-MRD IDNP0338648
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsopropyl citrate
Description Isopropyl citrate was first documented in 2014 (PMID: 25707204). Based on a literature review a small amount of articles have been published on Isopropyl citrate (PMID: 32221569) (PMID: 24861367).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338648 (Isopropyl citrate)


  Mrv2104 05262319132D          

 17 15  0  0  0  0            999 V2000
   -2.2582    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
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3D MOL for NP0338648 (Isopropyl citrate)

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3D SDF for NP0338648 (Isopropyl citrate)

  Mrv2104 05262319132D          

 17 15  0  0  0  0            999 V2000
   -2.2582    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338648

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3

> <INCHI_KEY>
XBLJCYOUYPSETL-UHFFFAOYNA-N

> <FORMULA>
C10H18O7

> <MOLECULAR_WEIGHT>
250.247

> <EXACT_MASS>
250.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
16.53042280832173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-(2-oxopropyl)butanedioic acid; propan-2-ol

> <JCHEM_LOGP>
-0.9930619293333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.237541786706734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3158959984034504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148414832950319

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
39.175

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
unii-LI8054gldy

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338648 (Isopropyl citrate)
Download
PDB for NP0338648 (Isopropyl citrate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -4.215   0.468   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.882  -0.302   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.882  -1.842   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.548   0.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.214  -0.302   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.984  -1.636   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.556   1.032   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.096   1.032   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.214   2.365   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.119  -1.072   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.453  -0.302   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.929   1.163   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.787  -1.072   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.277   1.334   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.507   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.277  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.967   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15                                                            
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   30    0
END

Download
3D PDB for NP0338648 (Isopropyl citrate)
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SMILES for NP0338648 (Isopropyl citrate)
CC(C)O.CC(=O)CC(O)(CC(O)=O)C(O)=O
Download
INCHI for NP0338648 (Isopropyl citrate)
InChI=1/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3
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Synonyms
ValueSource
Isopropyl citric acidGenerator
Chemical FormulaC10H18O7
Average Mass250.2470 Da
Monoisotopic Mass250.10525 Da
IUPAC Name2-hydroxy-2-(2-oxopropyl)butanedioic acid; propan-2-ol
Traditional Nameunii-LI8054gldy
CAS Registry NumberNot Available
SMILES
CC(C)O.CC(=O)CC(O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3
InChI KeyXBLJCYOUYPSETL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-0.99ChemAxon
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.18 m³·mol⁻¹ChemAxon
Polarizability16.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gurtler JB: Two Generally Recognized as Safe Surfactants plus Acidulants Inactivate Salmonella, Escherichia coli O157:H7, and Listeria monocytogenes in Suspension or on Dip-Inoculated Grape Tomatoes. J Food Prot. 2020 Apr 1;83(4):637-643. doi: 10.4315/0362-028X.JFP-19-286. [PubMed:32221569  ] 
  2. Furusho N, Ohtsuki T, Tatebe-Sasaki C, Kubota H, Sato K, Akiyama H: [Development of identification method for isopropyl citrate]. Kokuritsu Iyakuhin Shokuhin Eisei Kenkyusho Hokoku. 2014;(132):67-71. [PubMed:25707204  ] 
  3. Fiume MM, Heldreth BA, Bergfeld WF, Belsito DV, Hill RA, Klaassen CD, Liebler DC, Marks JG Jr, Shank RC, Slaga TJ, Snyder PW, Andersen FA: Safety Assessment of Citric Acid, Inorganic Citrate Salts, and Alkyl Citrate Esters as Used in Cosmetics. Int J Toxicol. 2014 May;33(2 suppl):16S-46S. doi: 10.1177/1091581814526891. Epub  2014 May 26. [PubMed:24861367  ]