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Showing NP-Card for (2r)-2,3-dihydroxypropyl acetate (NP0178279)

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Record Information
Version2.0
Created at2022-09-03 16:14:49 UTC
Updated at2022-09-03 16:14:49 UTC
NP-MRD IDNP0178279
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-2,3-dihydroxypropyl acetate
Description(R)-3-acetoxypropane-1,2-diol belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position (R)-3-acetoxypropane-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)


  Mrv0541 05041406112D          

 10  9  0  0  1  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  5  8  1  1  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  1  0  0  0
M  END
Download

3D MOL for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.1108   -0.5426   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.3103    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    1.2364    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.1000   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.9251    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    0.5579    0.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7973    0.6846   -1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.8861    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.2386    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    0.0388   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -1.4549    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.7514   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    1.9778    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    0.8033    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    1.2185    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.2260   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -0.9880    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -1.5370   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.6799   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 15  1  1
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  5 13  1  0
  5 14  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)


  Mrv0541 05041406112D          

 10  9  0  0  1  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  5  8  1  1  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0178279

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1

> <INCHI_KEY>
KMZHZAAOEWVPSE-RXMQYKEDSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.04319980800021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl acetate

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.3978886123333332

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561715005356607

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619259107843458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686842423156357

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
29.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)

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PDB for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5    6                                                       
CONECT    3    5    9                                                       
CONECT    4    1    7    9                                                  
CONECT    5    2    3    8   10                                             
CONECT    6    2                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    3    4                                                       
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)
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SMILES for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)
[H][C@@](O)(CO)COC(C)=O
Download
INCHI for NP0178279 ((2r)-2,3-dihydroxypropyl acetate)
InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1
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View in JSmol
Synonyms
ValueSource
(2R)-2,3-Dihydroxypropyl acetic acidGenerator
Chemical FormulaC5H10O4
Average Mass134.1305 Da
Monoisotopic Mass134.05791 Da
IUPAC Name(2R)-2,3-dihydroxypropyl acetate
Traditional Name(2R)-2,3-dihydroxypropyl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)COC(C)=O
InChI Identifier
InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1
InChI KeyKMZHZAAOEWVPSE-RXMQYKEDSA-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 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassMonoradylglycerols  
Direct Parent1-monoacylglycerols  
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • 1,2-diol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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-1.1ALOGPS
logP-1.4ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.67 m³·mol⁻¹ChemAxon
Polarizability13.04 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 Compound6999061  
PDB IDJIM  
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]