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Showing NP-Card for Monoglyceride citrate (NP0338572)

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Record Information
Version2.0
Created at2024-09-11 16:07:24 UTC
Updated at2024-09-11 16:07:25 UTC
NP-MRD IDNP0338572
Secondary Accession NumbersNone
Natural Product Identification
Common NameMonoglyceride citrate
DescriptionMonoglyceride citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Monoglyceride citrate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338572 (Monoglyceride citrate)


  Mrv2104 05262318392D          

 18 17  0  0  0  0            999 V2000
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
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3D MOL for NP0338572 (Monoglyceride citrate)

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3D SDF for NP0338572 (Monoglyceride citrate)

  Mrv2104 05262318392D          

 18 17  0  0  0  0            999 V2000
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H14O9/c10-3-5(11)4-18-7(14)2-9(17,8(15)16)1-6(12)13/h5,10-11,17H,1-4H2,(H,12,13)(H,15,16)

> <INCHI_KEY>
VQENOYXMFIFHCY-UHFFFAOYNA-N

> <FORMULA>
C9H14O9

> <MOLECULAR_WEIGHT>
266.202

> <EXACT_MASS>
266.063782031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.349749477744773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

> <JCHEM_LOGP>
-2.49723035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0491118426875605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.225824578971017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843448228606

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
52.647800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,1'-monoglyceride citrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338572 (Monoglyceride citrate)
Download
PDB for NP0338572 (Monoglyceride 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  C   UNK     0      10.312   2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645   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  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.646   5.184   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.978   5.184   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.311   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.978  -0.564   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.288   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.208   3.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    6    9                                                       
CONECT    2    7    9                                                       
CONECT    3    5   10                                                       
CONECT    4    5   18                                                       
CONECT    5    3    4   11                                                  
CONECT    6    1   12   13                                                  
CONECT    7    2   14   18                                                  
CONECT    8    9   15   16                                                  
CONECT    9    1    2    8   17                                             
CONECT   10    3                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0338572 (Monoglyceride citrate)
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SMILES for NP0338572 (Monoglyceride citrate)
OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O
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INCHI for NP0338572 (Monoglyceride citrate)
InChI=1/C9H14O9/c10-3-5(11)4-18-7(14)2-9(17,8(15)16)1-6(12)13/h5,10-11,17H,1-4H2,(H,12,13)(H,15,16)
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Synonyms
ValueSource
Monoglyceride citric acidGenerator
Chemical FormulaC9H14O9
Average Mass266.2020 Da
Monoisotopic Mass266.06378 Da
IUPAC Name2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
Traditional Name1,1'-monoglyceride citrate
CAS Registry NumberNot Available
SMILES
OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1/C9H14O9/c10-3-5(11)4-18-7(14)2-9(17,8(15)16)1-6(12)13/h5,10-11,17H,1-4H2,(H,12,13)(H,15,16)
InChI KeyVQENOYXMFIFHCY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • 1-acyl-sn-glycerol
    • 

  • Monoradylglycerol
    • 

  • Monoacylglycerol
    • 

  • Fatty acid ester
    • 

  • Glycerolipid
    • 

  • Alpha-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Hydroxy acid
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • 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-2.5ChemAxon
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.59 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity52.65 m³·mol⁻¹ChemAxon
Polarizability23.35 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