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Showing NP-Card for dihydroxy acetone (NP0241403)

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Record Information
Version2.0
Created at2022-09-07 01:28:24 UTC
Updated at2022-09-07 01:28:25 UTC
NP-MRD IDNP0241403
Secondary Accession NumbersNone
Natural Product Identification
Common Namedihydroxy acetone
Description1,1-Dihydroxypropan-2-one belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. dihydroxy acetone is found in Catharanthus roseus, Homo sapiens, Mus musculus, Streptomyces tacrolimicus and Vigna radiata. dihydroxy acetone was first documented in 2014 (PMID: 24450953). Based on a literature review very few articles have been published on 1,1-dihydroxypropan-2-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0241403 (dihydroxy acetone)


  Mrv1652309072203282D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    0.7145    0.0000 O   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
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0241403 (dihydroxy acetone)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.5991   -0.1046   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.6045   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -1.7999   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    0.2649   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.4193   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.0380    0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    0.7250    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    0.1867   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -0.9075    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    0.9923   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -1.3515   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.9803    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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3D SDF for NP0241403 (dihydroxy acetone)


  Mrv1652309072203282D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    0.7145    0.0000 O   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
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241403

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h3,5-6H,1H3

> <INCHI_KEY>
UOQFZGVGGMHGEE-UHFFFAOYSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.078

> <EXACT_MASS>
90.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.057679066377613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dihydroxypropan-2-one

> <JCHEM_LOGP>
-0.9997079246666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619229300110568

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.631034357118397

> <JCHEM_PKA_STRONGEST_BASIC>
-4.578109387696938

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.095399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxy acetone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0241403 (dihydroxy acetone)

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PDB for NP0241403 (dihydroxy acetone)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0241403 (dihydroxy acetone)
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SMILES for NP0241403 (dihydroxy acetone)
CC(=O)C(O)O
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INCHI for NP0241403 (dihydroxy acetone)
InChI=1S/C3H6O3/c1-2(4)3(5)6/h3,5-6H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H6O3
Average Mass90.0780 Da
Monoisotopic Mass90.03169 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)C(O)O
InChI Identifier
InChI=1S/C3H6O3/c1-2(4)3(5)6/h3,5-6H,1H3
InChI KeyUOQFZGVGGMHGEE-UHFFFAOYSA-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 Origin
Species NameSourceReference
Catharanthus roseusLOTUS Database
Homo sapiensLOTUS Database
Mus musculusLOTUS Database
Streptomyces tacrolimicusLOTUS Database
Vigna radiataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-hydroxy ketones  
Alternative Parents
Substituents
  • Alpha-hydroxy ketone
    • 

  • Carbonyl hydrate
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10467002  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13180982  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li Y, Kojtari A, Friedman G, Brooks AD, Fridman A, Ji HF: Decomposition of L-valine under nonthermal dielectric barrier discharge plasma. J Phys Chem B. 2014 Feb 13;118(6):1612-20. doi: 10.1021/jp411440k. Epub 2014 Feb  4. [PubMed:24450953  ] 
  2. LOTUS database [Link]