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Showing NP-Card for (2s)-3,4-dihydro-2h-pyrrole-2,5-diol (NP0300648)

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Record Information
Version2.0
Created at2022-09-10 13:09:40 UTC
Updated at2022-09-10 13:09:40 UTC
NP-MRD IDNP0300648
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-3,4-dihydro-2h-pyrrole-2,5-diol
DescriptionSCHEMBL15786685 belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. (2s)-3,4-dihydro-2h-pyrrole-2,5-diol is found in Tuber indicum. Based on a literature review very few articles have been published on SCHEMBL15786685.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)


  Mrv1652309102215092D          

  7  7  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
Download

3D MOL for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)

     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3579    0.6359    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.3427    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    1.1409    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    0.4084   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8711    1.1378   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -0.8319   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -1.0419    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    1.3429    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    0.1028    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.0688   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -1.6523   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.5167   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.7318    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -1.4056    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  5 10  1  0
  4  9  1  1
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  1  8  1  0
M  END
Download

3D SDF for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)


  Mrv1652309102215092D          

  7  7  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CCC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c6-3-1-2-4(7)5-3/h3,6H,1-2H2,(H,5,7)/t3-/m0/s1

> <INCHI_KEY>
WBGWUCXEMSSZJL-VKHMYHEASA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.105

> <EXACT_MASS>
101.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.634094546205676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3,4-dihydro-2H-pyrrole-2,5-diol

> <JCHEM_LOGP>
-0.35293057900000024

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.315883587861936

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.618653808279209

> <JCHEM_PKA_STRONGEST_BASIC>
0.4710989202485687

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
23.919900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3,4-dihydro-2H-pyrrole-2,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)

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PDB for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)
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SMILES for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)
O[C@H]1CCC(O)=N1
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INCHI for NP0300648 ((2s)-3,4-dihydro-2h-pyrrole-2,5-diol)
InChI=1S/C4H7NO2/c6-3-1-2-4(7)5-3/h3,6H,1-2H2,(H,5,7)/t3-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H7NO2
Average Mass101.1050 Da
Monoisotopic Mass101.04768 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
O[C@H]1CCC(O)=N1
InChI Identifier
InChI=1S/C4H7NO2/c6-3-1-2-4(7)5-3/h3,6H,1-2H2,(H,5,7)/t3-/m0/s1
InChI KeyWBGWUCXEMSSZJL-VKHMYHEASA-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
Tuber indicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassPyrrolidones  
Direct ParentPyrrolidine-2-ones  
Alternative Parents
Substituents
  • 2-pyrrolidone
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Alkanolamine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID32787389  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86309954  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]