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Showing NP-Card for aldol (NP0177244)

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Record Information
Version2.0
Created at2022-09-03 15:03:23 UTC
Updated at2022-09-03 15:03:23 UTC
NP-MRD IDNP0177244
Secondary Accession NumbersNone
Natural Product Identification
Common Namealdol
Description3-Hydroxy-butyraldehyde belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom. aldol is found in Hymenophyton flabellatum and Streptomyces venezuelae. Based on a literature review very few articles have been published on 3-Hydroxy-butyraldehyde.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0177244 (aldol)


  Mrv1652309032217032D          

  6  5  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   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
    0.8250    0.0000    0.0000 C   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  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for NP0177244 (aldol)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.5971   -0.3582    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.3848    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5564    0.9171   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.5862    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.1141   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -0.5146   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.6886    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.3637    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -1.2361    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    1.2017    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    1.6649   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.3729   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.0677    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    1.1779   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  1
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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3D SDF for NP0177244 (aldol)


  Mrv1652309032217032D          

  6  5  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   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
    0.8250    0.0000    0.0000 C   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  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0177244

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1

> <INCHI_KEY>
HSJKGGMUJITCBW-SCSAIBSYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.106

> <EXACT_MASS>
88.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.118262823903665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxybutanal

> <JCHEM_LOGP>
-0.5456222516666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.109995200023537

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.380104607024471

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5791687772331224

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.538700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aldol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0177244 (aldol)

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PDB for NP0177244 (aldol)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   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
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0177244 (aldol)
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SMILES for NP0177244 (aldol)
C[C@@H](O)CC=O
Download
INCHI for NP0177244 (aldol)
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H8O2
Average Mass88.1060 Da
Monoisotopic Mass88.05243 Da
IUPAC Name(3R)-3-hydroxybutanal
Traditional Namealdol
CAS Registry NumberNot Available
SMILES
C[C@@H](O)CC=O
InChI Identifier
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
InChI KeyHSJKGGMUJITCBW-SCSAIBSYSA-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
Hymenophyton flabellatumLOTUS Database
Streptomyces venezuelaeLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentBeta-hydroxy aldehydes  
Alternative Parents
Substituents
  • Beta-hydroxy aldehyde
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Secondary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Short-chain aldehyde
    • 

  • 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-0.55ChemAxon
pKa (Strongest Acidic)15.38ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.54 m³·mol⁻¹ChemAxon
Polarizability9.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34987836  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13061653  
PDB ID5KO  
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]