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Showing NP-Card for trans-4,5-epoxy-(2E)-dec-2-enal (NP0084432)

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Record Information
Version2.0
Created at2022-04-29 05:09:27 UTC
Updated at2022-04-29 05:09:27 UTC
NP-MRD IDNP0084432
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-4,5-epoxy-(2E)-dec-2-enal
Description4,5-Epoxydec-2(trans)-enal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. trans-4,5-epoxy-(2E)-dec-2-enal is found in Durio zibethinus and Litsea cubeba . trans-4,5-epoxy-(2E)-dec-2-enal was first documented in 2017 (PMID: 32625501). Based on a literature review very few articles have been published on 4,5-Epoxydec-2(trans)-enal (PMID: 30093784).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)


  Mrv1652304292207092D          

 12 12  0  0  1  0            999 V2000
    1.3480    1.1270    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
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.9520    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.6996    0.8334   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -0.2198   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.3800   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -0.6575   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.0124   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.8327   -0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4973   -2.0378    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -1.0066    0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5935   -0.7319    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    0.4940    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    0.8771   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    2.0658   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    1.4900   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    1.3717    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469    0.2644    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   -1.1061    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -0.4768   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    1.3273   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    0.5894    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -0.7867   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.5850    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.9165   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    0.3771    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.7381   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -0.6771    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -1.5399    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.2757    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    0.1212   -0.0678 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8  6  1  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  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  6
  8 25  1  1
  9 26  1  0
 10 27  1  0
 11 28  1  0
M  END
Download

3D SDF for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)


  Mrv1652304292207092D          

 12 12  0  0  1  0            999 V2000
    1.3480    1.1270    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
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.9520    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H]1O[C@H]1\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m0/s1

> <INCHI_KEY>
HIOMEXREAUSUBP-MLXLLJIISA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.823758640175374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.2843669233333332

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2077236356272145

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
49.01240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)

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PDB for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.725   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.955   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.058   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.392   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.726   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.726   3.644   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    8                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    6                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)
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SMILES for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)
CCCCC[C@@H]1O[C@H]1\C=C\C=O
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INCHI for NP0084432 (trans-4,5-epoxy-(2E)-dec-2-enal)
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O2
Average Mass168.2360 Da
Monoisotopic Mass168.11503 Da
IUPAC Name(2E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal
Traditional Name(2E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal
CAS Registry NumberNot Available
SMILES
CCCCC[C@@H]1O[C@H]1\C=C\C=O
InChI Identifier
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m0/s1
InChI KeyHIOMEXREAUSUBP-MLXLLJIISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Durio zibethinusPlant
Litsea cubebaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnals  
Alternative Parents
Substituents
  • Enal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • 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
logP2.75ALOGPS
logP2.28ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.01 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00053842  
Chemspider ID19079332  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15825667  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Maronpot RR, Hobbs CA, Hayashi SM: Role of pathology peer review in interpretation of the comet assay. J Toxicol Pathol. 2018 Jul;31(3):155-161. doi: 10.1293/tox.2018-0019. Epub 2018 May 11. [PubMed:30093784  ] 
  2. Silano V, Bolognesi C, Castle L, Cravedi JP, Engel KH, Fowler P, Franz R, Grob K, Husoy T, Karenlampi S, Mennes W, Milana MR, Penninks A, Smith A, Tavares Pocas MF, Tlustos C, Wolfle D, Zorn H, Zugravu CA, Binderup ML, Crebelli R, Marcon F, Marzin D, Mosesso P, Anastassiadou M, Carfi M, Saarma S, Gurtler R: Scientific Opinion on Flavouring Group Evaluation 226 Revision 1 (FGE.226Rev1): consideration of genotoxicity data on one alpha,beta-unsaturated aldehyde from chemical subgroup 1.1.1(b) of FGE.19. EFSA J. 2017 May 31;15(5):e04847. doi: 10.2903/j.efsa.2017.4847. eCollection 2017 May. [PubMed:32625501  ]