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Showing NP-Card for Ketoalcohol (NP0046305)

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Record Information
Version1.0
Created at2022-03-17 19:55:53 UTC
Updated at2022-03-17 19:55:54 UTC
NP-MRD IDNP0046305
Secondary Accession NumbersNone
Natural Product Identification
Common NameKetoalcohol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046305 (Ketoalcohol)


  Mrv1533007131513302D          

  3  2  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
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3D MOL for NP0046305 (Ketoalcohol)

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3D SDF for NP0046305 (Ketoalcohol)

  Mrv1533007131513302D          

  3  2  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OOO

> <INCHI_IDENTIFIER>
InChI=1S/H2O3/c1-3-2/h1-2H

> <INCHI_KEY>
JSPLKZUTYZBBKA-UHFFFAOYSA-N

> <FORMULA>
H2O3

> <MOLECULAR_WEIGHT>
50.013

> <EXACT_MASS>
50.000393924

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
3.0925334158080595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trioxidane

> <JCHEM_LOGP>
-0.2960994843333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.922055254729514

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.088651108984517

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6520966923349585

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
6.4794

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hoooh

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046305 (Ketoalcohol)
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PDB for NP0046305 (Ketoalcohol)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.897   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.564   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0046305 (Ketoalcohol)
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SMILES for NP0046305 (Ketoalcohol)
OOO
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INCHI for NP0046305 (Ketoalcohol)
InChI=1S/H2O3/c1-3-2/h1-2H
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View in JSmol
Synonyms
ValueSource
HOOOHChEBI
Chemical FormulaH2O3
Average Mass50.0130 Da
Monoisotopic Mass50.00039 Da
IUPAC Nametrioxidane
Traditional Namehoooh
CAS Registry NumberNot Available
SMILES
OOO
InChI Identifier
InChI=1S/H2O3/c1-3-2/h1-2H
InChI KeyJSPLKZUTYZBBKA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHomogeneous other non-metal compounds  
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds  
Alternative ParentsNot Available
Substituents
  • Homogeneous other non metal
Molecular FrameworkNot Available
External Descriptors
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-0.3ChemAxon
pKa (Strongest Acidic)7.09ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.48 m³·mol⁻¹ChemAxon
Polarizability3.09 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 IDFDB003955  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound166717  
PDB IDNot Available
ChEBI ID46736  
Good Scents IDNot Available
References
General ReferencesNot Available