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Showing NP-Card for 1-Rhamnono-1,4-lactone (NP0046893)

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Record Information
Version2.0
Created at2022-03-17 20:31:15 UTC
Updated at2022-03-17 20:31:15 UTC
NP-MRD IDNP0046893
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Rhamnono-1,4-lactone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046893 (1-Rhamnono-1,4-lactone)


  Mrv0541 02241223382D          

 11 11  0  0  0  0            999 V2000
    0.1235    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -1.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0046893 (1-Rhamnono-1,4-lactone)

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3D SDF for NP0046893 (1-Rhamnono-1,4-lactone)

  Mrv0541 02241223382D          

 11 11  0  0  0  0            999 V2000
    0.1235    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -1.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1OC(=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3

> <INCHI_KEY>
VASLEPDZAKCNJX-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.6702658876053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.6983632193333331

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.630963283447127

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63249703131222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0639700858110572

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.2351

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046893 (1-Rhamnono-1,4-lactone)
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PDB for NP0046893 (1-Rhamnono-1,4-lactone)
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       0.231   0.616   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.155  -0.616   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.231  -1.849   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.001  -3.236   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.542   0.924   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.155   0.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.155  -1.387   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.542  -2.157   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.231   3.236   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.001   2.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.542   2.003   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    1    5    7                                                  
CONECT    7    3    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0046893 (1-Rhamnono-1,4-lactone)
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SMILES for NP0046893 (1-Rhamnono-1,4-lactone)
CC(O)C1OC(=O)C(O)C1O
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INCHI for NP0046893 (1-Rhamnono-1,4-lactone)
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10O5
Average Mass162.1406 Da
Monoisotopic Mass162.05282 Da
IUPAC Name3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one
Traditional Name3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one
CAS Registry NumberNot Available
SMILES
CC(O)C1OC(=O)C(O)C1O
InChI Identifier
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3
InChI KeyVASLEPDZAKCNJX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Oryza sativaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassGamma butyrolactones  
Direct ParentGamma butyrolactones  
Alternative Parents
Substituents
  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
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-1.6ALOGPS
logP-1.7ChemAxon
logS0.59ALOGPS
pKa (Strongest Acidic)11.63ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.24 m³·mol⁻¹ChemAxon
Polarizability14.67 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 IDFDB006380  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound242516  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available