Np mrd loader

Showing NP-Card for Montiporyne M (NP0073071)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 18:20:01 UTC
Updated at2022-04-28 18:20:01 UTC
NP-MRD IDNP0073071
Secondary Accession NumbersNone
Natural Product Identification
Common NameMontiporyne M
Description Montiporyne M is found in Montipora sp.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0073071 (Montiporyne M)


  Mrv1652305221920132D          

  8  7  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
Download

3D MOL for NP0073071 (Montiporyne M)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.9776   -0.1196   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.7447    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    0.6285    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.3389   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.3686    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -1.1330   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.2024   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.0997   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.0519   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.5025    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    1.2598    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -1.0782    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.6900   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    0.6436    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2 10  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

3D SDF for NP0073071 (Montiporyne M)


  Mrv1652305221920132D          

  8  7  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(/[H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-

> <INCHI_KEY>
LABTWGUMFABVFG-ARJAWSKDSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.510899950801566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-pent-3-en-2-one

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.24920781

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.861101976908156

> <JCHEM_PKA_STRONGEST_BASIC>
-4.453989863515021

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.516

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-pent-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0073071 (Montiporyne M)

Download
PDB for NP0073071 (Montiporyne M)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    2    4    6                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0073071 (Montiporyne M)
Download
SMILES for NP0073071 (Montiporyne M)
[H]\C(C)=C(/[H])C(C)=O
Download
INCHI for NP0073071 (Montiporyne M)
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC5H8O
Average Mass84.1164 Da
Monoisotopic Mass84.05751 Da
IUPAC Name(3Z)-pent-3-en-2-one
Traditional Name(3Z)-pent-3-en-2-one
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(/[H])C(C)=O
InChI Identifier
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-
InChI KeyLABTWGUMFABVFG-ARJAWSKDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Montipora sp.Animalia
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnones  
Alternative Parents
Substituents
  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.48ALOGPS
logP1.25ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)19.86ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.52 m³·mol⁻¹ChemAxon
Polarizability9.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008241  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Penten-2-one  
METLIN IDNot Available
PubChem Compound5356572  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available