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Showing NP-Card for 6-hydroxynon-2-enoic acid (NP0325384)

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Record Information
Version2.0
Created at2022-09-12 06:06:09 UTC
Updated at2022-09-12 06:06:09 UTC
NP-MRD IDNP0325384
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-hydroxynon-2-enoic acid
Description6-Hydroxynon-2-enoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 6-hydroxynon-2-enoic acid is found in Diaporthe terebinthifolii. Based on a literature review very few articles have been published on 6-hydroxynon-2-enoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0325384 (6-hydroxynon-2-enoic acid)


  Mrv1652309122208062D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0325384 (6-hydroxynon-2-enoic acid)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.1620   -1.1898   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.1083    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -0.2858   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.8623    0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6658    2.0363   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.9329   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.3369    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.2621   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -0.3552    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -0.2830    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -0.1291   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047   -0.3855    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -1.2998    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -0.8398   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.1510   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    0.8809   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.0503    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.2805   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -0.2326   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    0.7963    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    1.9370   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    1.0859   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.7546    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.4995    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -1.1959   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.1308   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.4882    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -0.9793    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  1
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
M  END
Download

3D SDF for NP0325384 (6-hydroxynon-2-enoic acid)


  Mrv1652309122208062D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)CCC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)

> <INCHI_KEY>
ANOHTLNVRMZIMW-UHFFFAOYSA-N

> <FORMULA>
C9H16O3

> <MOLECULAR_WEIGHT>
172.224

> <EXACT_MASS>
172.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.471274532972014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxynon-2-enoic acid

> <JCHEM_LOGP>
1.755707085333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.618816579667875

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007673759457256

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2159299317203924

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
47.639399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxynon-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0325384 (6-hydroxynon-2-enoic acid)

Download
PDB for NP0325384 (6-hydroxynon-2-enoic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.956   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.289   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0325384 (6-hydroxynon-2-enoic acid)
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SMILES for NP0325384 (6-hydroxynon-2-enoic acid)
CCCC(O)CCC=CC(O)=O
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INCHI for NP0325384 (6-hydroxynon-2-enoic acid)
InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)
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View in JSmol
Synonyms
ValueSource
6-Hydroxynon-2-enoateGenerator
Chemical FormulaC9H16O3
Average Mass172.2240 Da
Monoisotopic Mass172.10994 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCC(O)CCC=CC(O)=O
InChI Identifier
InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)
InChI KeyANOHTLNVRMZIMW-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
Diaporthe terebinthifoliiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassMedium-chain hydroxy acids and derivatives  
Direct ParentMedium-chain hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
    • 

  • Medium-chain fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Branched fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
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 Compound162816306  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]