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Showing NP-Card for Violet-leaf aldehyde (NP0047768)

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Record Information
Version2.0
Created at2022-03-17 20:45:38 UTC
Updated at2022-03-17 20:45:39 UTC
NP-MRD IDNP0047768
Secondary Accession NumbersNone
Natural Product Identification
Common NameViolet-leaf aldehyde
DescriptionViolet-leaf aldehyde, also known as (2E,6Z)-2,6-nonadienal or nona-2,6-dienal, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, violet-leaf aldehyde is considered to be a fatty aldehyde lipid molecule. Violet-leaf aldehyde is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Violet-leaf aldehyde is a cucumber, dry, and fatty tasting compound. Outside of the human body, Violet-leaf aldehyde has been detected, but not quantified in, several different foods, such as muskmelons, milk and milk products, green vegetables, pulses, and tea. Violet-leaf aldehyde is found in Vaccinium vitis-idaea. This could make violet-leaf aldehyde a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047768 (Violet-leaf aldehyde)


  Mrv0541 05061307242D          

 10  9  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for NP0047768 (Violet-leaf aldehyde)

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3D SDF for NP0047768 (Violet-leaf aldehyde)

  Mrv0541 05061307242D          

 10  9  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+

> <INCHI_KEY>
HZYHMHHBBBSGHB-ODYTWBPASA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.823569774179084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6Z)-nona-2,6-dienal

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.6218877033333334

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231357459404604

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.1611

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E,Z)-2,6-nonadienal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047768 (Violet-leaf aldehyde)
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PDB for NP0047768 (Violet-leaf aldehyde)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -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                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0047768 (Violet-leaf aldehyde)
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SMILES for NP0047768 (Violet-leaf aldehyde)
CC\C=C/CC\C=C\C=O
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INCHI for NP0047768 (Violet-leaf aldehyde)
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
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View in JSmol
Synonyms
ValueSource
(2E,6Z)-2,6-NonadienalChEBI
(e,Z)-2,6-NonadienalChEBI
Cucumber aldehydeChEBI
Nona-2,6-dienalChEBI
trans-2,cis-6-NonadienalChEBI
Violet leaf aldehydeChEBI
(2E,6Z)-Nona-2,6-dien-1-alHMDB
(2E,6Z)-Nona-2,6-dienalHMDB
(2E,6Z)-NonadienalHMDB
(e)-2,(Z)-6-NonadienalHMDB
(e,Z)-Nona-2,6-dienalHMDB
2,6-(e,Z)-NonadienalHMDB
2-(trans)-6-(cis)-NonadienalHMDB
2-trans-6-cis-Nonadien-1-alHMDB
2-trans-6-cis-NonadienalHMDB
FEMA 3377HMDB
Nona-2(e),6(Z)-dienalHMDB
Nona-2,6(e,Z)-dienalHMDB
Nona-2-trans-6-cis-dienalHMDB
Nona-2t,6C-dienalHMDB
Nona-trans-2,cis-6-dienalHMDB
Nonadien-(2t.6c)-al-(1)HMDB
Nonadien-2(trans)-6-(cis)-alHMDB
T2,C6-NonadienalHMDB
trans,cis-2,6-Nonadien-1-alHMDB
trans,cis-2,6-NonadienalHMDB
trans-2-cis-6-NonadienalHMDB
Z)-2,6-NonadienalHMDB
2,6-NonadienalMeSH
2,6-Nonadienal, (e,e)-isomerMeSH
2,6-Nonadienal, (e,Z)-isomerMeSH
Chemical FormulaC9H14O
Average Mass138.2069 Da
Monoisotopic Mass138.10447 Da
IUPAC Name(2E,6Z)-nona-2,6-dienal
Traditional Name(E,Z)-2,6-nonadienal
CAS Registry Number557-48-2
SMILES
CC\C=C/CC\C=C\C=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
InChI KeyHZYHMHHBBBSGHB-ODYTWBPASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrullus lanatusFooDB
Cucumis meloFooDB
Cucumis sativus L.FooDB
    • Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Condit...
Solanum tuberosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Vaccinium vitis-idaeaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentMedium-chain aldehydes  
Alternative Parents
Substituents
  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP3.13ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033857  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012040  
KNApSAcK IDC00001317  
Chemspider ID558840  
KEGG Compound IDC08499  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643731  
PDB IDNot Available
ChEBI ID7610  
Good Scents IDNot Available
References
General ReferencesNot Available