Np mrd loader

Showing NP-Card for c-level (NP0302994)

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Record Information
Version2.0
Created at2022-09-10 16:56:27 UTC
Updated at2022-09-10 16:56:27 UTC
NP-MRD IDNP0302994
Secondary Accession NumbersNone
Natural Product Identification
Common Namec-level
Description c-level is found in Peperomia leptostachya.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0302994 (c-level)


  Mrv0541 02241214332D          

 12 12  0  0  0  0            999 V2000
   -1.6080   -1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.4120    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
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0302994 (c-level)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.1082    1.9314   -1.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.3565   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    1.7958   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.8258    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0922    0.3950   -0.8008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8562    1.5567   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.5875   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -0.8498   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -0.3003    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.5122    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -0.0009   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -0.8282   -0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    1.1528    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.0187   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    1.4158   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -1.5488    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -0.0997    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -1.8279   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -2.3941    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.4619   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 11  1  0
 11 12  1  0
 11  9  2  0
  9 10  1  0
  9  4  1  0
  8 18  1  0
  7 16  1  0
  7 17  1  0
  5 14  1  6
  6 15  1  0
  4 13  1  1
 12 20  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0302994 (c-level)


  Mrv0541 02241214332D          

 12 12  0  0  0  0            999 V2000
   -1.6080   -1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.4120    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
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302994

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2

> <INCHI_KEY>
CIWBSHSKHKDKBQ-UHFFFAOYSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.03618939131739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.9135588756666668

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.197701448341187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917442787388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C-level

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0302994 (c-level)

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PDB for NP0302994 (c-level)
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  O   UNK     0      -3.002  -3.387   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.770  -2.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.924  -0.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.310  -0.308   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.692   1.539   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.692  -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       1.309  -2.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.309   3.387   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.846   2.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.770   0.769   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.310   0.769   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    3    5    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0302994 (c-level)
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SMILES for NP0302994 (c-level)
OCC(O)C1OC(=O)C(O)=C1O
Download
INCHI for NP0302994 (c-level)
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2
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View in JSmol
Synonyms
ValueSource
AscorbateGenerator
Chemical FormulaC6H8O6
Average Mass176.1241 Da
Monoisotopic Mass176.03209 Da
IUPAC Name5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one
Traditional NameC-level
CAS Registry NumberNot Available
SMILES
OCC(O)C1OC(=O)C(O)=C1O
InChI Identifier
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2
InChI KeyCIWBSHSKHKDKBQ-UHFFFAOYSA-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
Peperomia leptostachyaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • 2-furanone
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • 1,2-diol
    • 

  • Carboxylic acid ester
    • 

  • Enediol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP-1.6ALOGPS
logP-1.9ChemAxon
logS0.14ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.03 m³·mol⁻¹ChemAxon
Polarizability15.04 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 IDFDB001223  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVitamin C  
METLIN IDNot Available
PubChem Compound54676860  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]