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Showing NP-Card for Isomaltol (NP0047570)

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Record Information
Version2.0
Created at2022-03-17 20:42:21 UTC
Updated at2022-03-17 20:42:21 UTC
NP-MRD IDNP0047570
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsomaltol
Description Isomaltol is found in Toxicodendron vernicifluum.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047570 (Isomaltol)


  Mrv0541 02241217252D          

  9  9  0  0  0  0            999 V2000
    1.2783   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    1.0721    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  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0047570 (Isomaltol)

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3D SDF for NP0047570 (Isomaltol)

  Mrv0541 02241217252D          

  9  9  0  0  0  0            999 V2000
    1.2783   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    1.0721    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  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3

> <INCHI_KEY>
HPIGCVXMBGOWTF-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.783012985925938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxyfuran-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.9375746570000001

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.19636646858229

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08133277944003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4373248799376026

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
30.8326

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomaltol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047570 (Isomaltol)
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PDB for NP0047570 (Isomaltol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.386  -0.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.462   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.078   0.769   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.846   2.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.386   1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.386   0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.846  -0.461   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.538  -2.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.386   2.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0047570 (Isomaltol)
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SMILES for NP0047570 (Isomaltol)
CC(=O)C1=C(O)C=CO1
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INCHI for NP0047570 (Isomaltol)
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
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SynonymsNot Available
Chemical FormulaC6H6O3
Average Mass126.1100 Da
Monoisotopic Mass126.03169 Da
IUPAC Name1-(3-hydroxyfuran-2-yl)ethan-1-one
Traditional Nameisomaltol
CAS Registry Number3420-59-5
SMILES
CC(=O)C1=C(O)C=CO1
InChI Identifier
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
InChI KeyHPIGCVXMBGOWTF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tamarindus indicaFooDB
Toxicodendron vernicifluumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.71ALOGPS
logP0.94ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)8.08ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.83 m³·mol⁻¹ChemAxon
Polarizability11.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011190  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsomaltol  
METLIN IDNot Available
PubChem Compound18898  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available