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Showing NP-Card for trans-Non-2-en-1-al (NP0046412)

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Record Information
Version2.0
Created at2022-03-17 20:00:38 UTC
Updated at2022-03-17 20:00:38 UTC
NP-MRD IDNP0046412
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-Non-2-en-1-al
Description2-Nonen-1-ol, also known as (e)-2-nonenol or trans-2-nonenol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-nonen-1-ol is considered to be a fatty alcohol lipid molecule. A medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. 2-Nonen-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 2-Nonen-1-ol has been detected, but not quantified in, oats. trans-Non-2-en-1-al is found in Anomala albopilosa, Houttuynia cordata and Houttuynia emeiensis. trans-Non-2-en-1-al was first documented in 2012 (PMID: 22888528). This could make 2-nonen-1-ol a potential biomarker for the consumption of these foods (PMID: 23030770).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046412 (trans-Non-2-en-1-al)


  Mrv1652302102020352D          

 10  9  0  0  0  0            999 V2000
   -3.2156    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.2056    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0046412 (trans-Non-2-en-1-al)

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3D SDF for NP0046412 (trans-Non-2-en-1-al)

  Mrv1652302102020352D          

 10  9  0  0  0  0            999 V2000
   -3.2156    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.2056    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+

> <INCHI_KEY>
NSSALFVIQPAIQK-BQYQJAHWSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.774978292265025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-non-2-en-1-ol

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.822151074333334

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720287

> <JCHEM_PKA_STRONGEST_BASIC>
-2.325763236655546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.1025

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-non-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046412 (trans-Non-2-en-1-al)
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PDB for NP0046412 (trans-Non-2-en-1-al)
HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0      -6.002   0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.670  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.000  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.668   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.668  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.000   0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.670   0.386   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.002  -0.384   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 NP0046412 (trans-Non-2-en-1-al)
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SMILES for NP0046412 (trans-Non-2-en-1-al)
CCCCCC\C=C\CO
Download
INCHI for NP0046412 (trans-Non-2-en-1-al)
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+
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View in JSmol
Synonyms
ValueSource
(2E)-2-Nonen-1-olChEBI
(2E)-Nonen-1-olChEBI
(e)-2-Nonen-1-olChEBI
(e)-2-NonenolChEBI
(e)-Non-2-enolChEBI
trans-2-Nonen-1-olChEBI
trans-2-NonenolChEBI
2-Nonene-1-olHMDB
FEMA 3379HMDB
Chemical FormulaC9H18O
Average Mass142.2386 Da
Monoisotopic Mass142.13577 Da
IUPAC Name(2E)-non-2-en-1-ol
Traditional Name(2E)-non-2-en-1-ol
CAS Registry Number22104-79-6
SMILES
CCCCCC\C=C\CO
InChI Identifier
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+
InChI KeyNSSALFVIQPAIQK-BQYQJAHWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anomala albopilosaLOTUS Database
Anser anserFooDB
Avena sativa L.FooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Houttuynia cordataPlant
Houttuynia emeiensisPlant
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.58ALOGPS
logP2.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.1 m³·mol⁻¹ChemAxon
Polarizability18.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041498  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004252  
KNApSAcK IDNot Available
Chemspider ID4517048  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364941  
PDB IDNot Available
ChEBI ID142604  
Good Scents IDNot Available
References
General References
  1. Zong S, Luo Y, Zhou J, Liu S: Volatile compounds of healthy and insect-damaged Hippophae rhamnoides sinensis in natural and planted forests. Z Naturforsch C J Biosci. 2012 May-Jun;67(5-6):244-8. doi: 10.1515/znc-2012-5-602. [PubMed:22888528  ] 
  2. Knowles LO, Knowles NR: Toxicity and metabolism of exogenous alpha,beta-unsaturated carbonyls in potato (Solanum tuberosum L.) tubers. J Agric Food Chem. 2012 Nov 7;60(44):11173-81. doi: 10.1021/jf303299n. Epub 2012  Oct 30. [PubMed:23030770  ]