Np mrd loader

Showing NP-Card for Nortenuazonic acid (NP0139656)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-06-29 20:04:28 UTC
Updated at2022-06-29 20:04:28 UTC
NP-MRD IDNP0139656
Secondary Accession NumbersNone
Natural Product Identification
Common NameNortenuazonic acid
DescriptionNortenuazonic acid, also known as nortenuazonate or 3-AIPTA, belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on Nortenuazonic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0139656 (Nortenuazonic acid)


  Mrv1652306292222042D          

 13 13  0  0  1  0            999 V2000
   -0.1467    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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
Download

3D MOL for NP0139656 (Nortenuazonic acid)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.9151    0.2853   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    0.7977    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.8195    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.0787    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    0.4049    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    1.5276    1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.5532    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9145    0.0752   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.0436    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -1.0462   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.4904   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.1228   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -1.7118   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -0.7803   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161    0.8968   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.3170   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    2.4656    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -1.0386    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.5479   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    1.1271    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.0621    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    0.6633    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.7186   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.6684   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.6412    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.3408   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
  8 19  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
  7 18  1  1
 11 26  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
M  END
Download

3D SDF for NP0139656 (Nortenuazonic acid)


  Mrv1652306292222042D          

 13 13  0  0  1  0            999 V2000
   -0.1467    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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1NC(=O)C(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,7,12H,1-3H3,(H,10,13)/t7-/m0/s1

> <INCHI_KEY>
JYLWAPLSGOUVIV-ZETCQYMHSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.207

> <EXACT_MASS>
183.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.626380089566958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-3-acetyl-4-hydroxy-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.12421360933333409

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.765311086357986

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9708168132518846

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2885425481856183

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
48.12930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-acetyl-4-hydroxy-5-isopropyl-1,5-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0139656 (Nortenuazonic acid)

Download
PDB for NP0139656 (Nortenuazonic acid)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.274   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  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+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  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0139656 (Nortenuazonic acid)
Download
SMILES for NP0139656 (Nortenuazonic acid)
CC(C)[C@@H]1NC(=O)C(C(C)=O)=C1O
Download
INCHI for NP0139656 (Nortenuazonic acid)
InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,7,12H,1-3H3,(H,10,13)/t7-/m0/s1
Download
View in JSmol
Synonyms
ValueSource
NortenuazonateGenerator
3-AIPTAMeSH
3-Acetyl-5-isopropyltetramic acidMeSH
Chemical FormulaC9H13NO3
Average Mass183.2070 Da
Monoisotopic Mass183.08954 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1NC(=O)C(C(C)=O)=C1O
InChI Identifier
InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,7,12H,1-3H3,(H,10,13)/t7-/m0/s1
InChI KeyJYLWAPLSGOUVIV-ZETCQYMHSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolines  
Sub ClassNot Available
Direct ParentPyrrolines  
Alternative Parents
Substituents
  • Pyrroline
    • 

  • Vinylogous acid
    • 

  • Carboxamide group
    • 

  • Ketone
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Enol
    • 

  • Azacycle
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID61490323  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101601324  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References