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Showing NP-Card for Hydroxyacetaldehyde (NP0333833)

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Record Information
Version2.0
Created at2024-09-09 20:45:08 UTC
Updated at2024-09-09 20:45:08 UTC
NP-MRD IDNP0333833
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydroxyacetaldehyde
DescriptionOccasional isolate from biol. Systems, e.G. Tomato volatiles, Aspergillus niger autolysate Glycolaldehyde (HOCH2-CH=O, IUPAC name 2-hydroxyethanal) is a type of diose (2-carbon monosaccharide). Glycolaldehyde is readily converted to acetyl coenzyme A. It has an aldehyde and a hydroxyl group. However, it is not actually a sugar, because there is only one hydroxyl group. Glycolaldehyde is formed from many sources, including the amino acid glycine and from purone catabolism. It can form by action of ketolase on fructose 1,6-bisphosphate in an alternate glycolysis pathway. This compound is transferred by thiamin pyrophosphate during the pentose phosphate shunt.; Glycolaldehyde is an intermediate in the formose reaction. Hydroxyacetaldehyde is found in garden tomato.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333833 (Hydroxyacetaldehyde)


  Mrv1652305221920072D          

 10  8  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for NP0333833 (Hydroxyacetaldehyde)

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3D SDF for NP0333833 (Hydroxyacetaldehyde)

  Mrv1652305221920072D          

 10  8  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC=O.[H]\C(O)=C(/[H])O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2/c2*3-1-2-4/h1,4H,2H2;1-4H/b;2-1-

> <INCHI_KEY>
IBJKJRLIMXNAGD-BTJKTKAUSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
5.177815293574801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-ethene-1,2-diol; 2-hydroxyacetaldehyde

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.07401602533333329

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.430020529137494

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.654200745455282

> <JCHEM_PKA_STRONGEST_BASIC>
-5.880182073834434

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
13.9312

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-ethene-1,2-diol; glycolaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333833 (Hydroxyacetaldehyde)
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PDB for NP0333833 (Hydroxyacetaldehyde)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       0.385  -0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.385   0.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.925  -0.667   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.925   0.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.755   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.215   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.525  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.445  -1.334   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       8.525   1.334   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       5.445   1.334   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    6    7    9                                                  
CONECT    6    5    8   10                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   16    0
END

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3D PDB for NP0333833 (Hydroxyacetaldehyde)
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SMILES for NP0333833 (Hydroxyacetaldehyde)
OCC=O.[H]\C(O)=C(/[H])O
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INCHI for NP0333833 (Hydroxyacetaldehyde)
InChI=1S/2C2H4O2/c2*3-1-2-4/h1,4H,2H2;1-4H/b;2-1-
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SynonymsNot Available
Chemical FormulaC4H8O4
Average Mass120.1039 Da
Monoisotopic Mass120.04226 Da
IUPAC Name(Z)-ethene-1,2-diol; 2-hydroxyacetaldehyde
Traditional Name(Z)-ethene-1,2-diol; glycolaldehyde
CAS Registry NumberNot Available
SMILES
OCC=O.[H]\C(O)=C(/[H])O
InChI Identifier
InChI=1S/2C2H4O2/c2*3-1-2-4/h1,4H,2H2;1-4H/b;2-1-
InChI KeyIBJKJRLIMXNAGD-BTJKTKAUSA-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 enediols. Enediols are compounds containing the enediol functional group, with the formula HO(R)C=C(R')OH.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEnediols  
Direct ParentEnediols  
Alternative Parents
Substituents
  • Enediol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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-1ALOGPS
logP-0.074ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)7.65ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity13.93 m³·mol⁻¹ChemAxon
Polarizability5.18 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 IDFDB003297  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlycolaldehyde  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available