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Showing NP-Card for 1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone (NP0330873)

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Record Information
Version1.0
Created at2022-09-12 16:39:00 UTC
Updated at2022-09-12 16:39:00 UTC
NP-MRD IDNP0330873
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone
Description1-[5-(Hydroxymethyl)-1H-pyrrol-3-yl]ethan-1-one 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. 1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone is found in Albifimbria verrucaria. 1-[5-(Hydroxymethyl)-1H-pyrrol-3-yl]ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)


  Mrv1533004161513202D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
Download

3D MOL for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.2345   -0.1125   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -0.9545   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -2.2123   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -0.2877    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    1.0704    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.2470    0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.0653    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -0.0917    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.0790   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.9321    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.8853   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -0.5467   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.0267    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.8576    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.1900    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -1.0195    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.7447    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    0.1489   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.0000    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)


  Mrv1533004161513202D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=CNC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-5(10)6-2-7(4-9)8-3-6/h2-3,8-9H,4H2,1H3

> <INCHI_KEY>
NCKWCVAMHULDBD-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.4825800723008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethan-1-one

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.23657119633333354

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.479850789487365

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.660483750005639

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9431236284873927

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
37.913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)

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PDB for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)
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SMILES for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)
CC(=O)C1=CNC(CO)=C1
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INCHI for NP0330873 (1-[5-(hydroxymethyl)-1h-pyrrol-3-yl]ethanone)
InChI=1S/C7H9NO2/c1-5(10)6-2-7(4-9)8-3-6/h2-3,8-9H,4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H9NO2
Average Mass139.1540 Da
Monoisotopic Mass139.06333 Da
IUPAC Name1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethan-1-one
Traditional Name1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CNC(CO)=C1
InChI Identifier
InChI=1S/C7H9NO2/c1-5(10)6-2-7(4-9)8-3-6/h2-3,8-9H,4H2,1H3
InChI KeyNCKWCVAMHULDBD-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
Albifimbria verrucariaLOTUS 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
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • 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
logP0.23ALOGPS
logP-0.24ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.91 m³·mol⁻¹ChemAxon
Polarizability14.48 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12444782  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]