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Showing NP-Card for 3-Nonen-2-one (NP0048060)

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Record Information
Version2.0
Created at2022-03-17 20:50:27 UTC
Updated at2022-03-17 20:50:27 UTC
NP-MRD IDNP0048060
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Nonen-2-one
Description3-Nonen-2-one, also known as fema 3955, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 3-Nonen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa) (E)-3-Nonen-2-one is a flavouring ingredient. 3-Nonen-2-one is a berry and fruity tasting compound. Outside of the human body, 3-Nonen-2-one has been detected, but not quantified in, asparagus. This could make 3-nonen-2-one a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048060 (3-Nonen-2-one)


  Mrv0541 02241215362D          

 10  9  0  0  0  0            999 V2000
    1.0721    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.7009    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for NP0048060 (3-Nonen-2-one)

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3D SDF for NP0048060 (3-Nonen-2-one)

  Mrv0541 02241215362D          

 10  9  0  0  0  0            999 V2000
    1.0721    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.7009    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7-

> <INCHI_KEY>
HDKLIZDXVUCLHQ-FPLPWBNLSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.415917324108452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.0274824699999994

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.85128395581407

> <JCHEM_PKA_STRONGEST_BASIC>
-4.566967956977354

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.919999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048060 (3-Nonen-2-one)
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PDB for NP0048060 (3-Nonen-2-one)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615   3.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615   2.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615   1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.769  -3.464   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.769  -1.308   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0048060 (3-Nonen-2-one)
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SMILES for NP0048060 (3-Nonen-2-one)
CCCCC\C=C/C(C)=O
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INCHI for NP0048060 (3-Nonen-2-one)
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7-
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Synonyms
ValueSource
FEMA 3955HMDB
Chemical FormulaC9H16O
Average Mass140.2227 Da
Monoisotopic Mass140.12012 Da
IUPAC Name(3Z)-non-3-en-2-one
Traditional Name(3Z)-non-3-en-2-one
CAS Registry Number14309-57-0
SMILES
CCCCC\C=C/C(C)=O
InChI Identifier
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7-
InChI KeyHDKLIZDXVUCLHQ-FPLPWBNLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.02ALOGPS
logP3.03ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.92 m³·mol⁻¹ChemAxon
Polarizability17.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034764  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013314  
KNApSAcK IDNot Available
Chemspider ID4936063  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430724  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available