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Showing NP-Card for 3-hexenal, (e)- (NP0178220)

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Record Information
Version2.0
Created at2022-09-03 16:10:32 UTC
Updated at2022-09-03 16:10:32 UTC
NP-MRD IDNP0178220
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-hexenal, (e)-
Description 3-hexenal, (e)- is found in Aloe arborescens, Nepeta racemosa and Olea europaea.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0178220 (3-hexenal, (e)-)


  Mrv1533007301516532D          

  9  8  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
Download

3D MOL for NP0178220 (3-hexenal, (e)-)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4645    0.1132   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    0.4135    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    0.3347    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.5337    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.6817    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    0.2498   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.0423   -1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.7369   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    0.5099   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -0.9531   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.2918    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    1.4719    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.9590   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -1.1801    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -0.5144    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -1.7377    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    1.1459   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  3 13  1  0
  2 11  1  0
  2 12  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
Download

3D SDF for NP0178220 (3-hexenal, (e)-)


  Mrv1533007301516532D          

  9  8  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC)=C(\[H])CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+

> <INCHI_KEY>
GXANMBISFKBPEX-ONEGZZNKSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.145

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.562347102683674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hex-3-enal

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.2903582186666664

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.394264196820682

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03601977213107

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenal, (E)-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0178220 (3-hexenal, (e)-)

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PDB for NP0178220 (3-hexenal, (e)-)
HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -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  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0178220 (3-hexenal, (e)-)
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SMILES for NP0178220 (3-hexenal, (e)-)
[H]\C(CC)=C(\[H])CC=O
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INCHI for NP0178220 (3-hexenal, (e)-)
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
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Synonyms
ValueSource
(Z)-3-HexenalMeSH
3-HexenalMeSH
Chemical FormulaC6H10O
Average Mass98.1450 Da
Monoisotopic Mass98.07316 Da
IUPAC Name(3E)-hex-3-enal
Traditional Name3-hexenal, (E)-
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(\[H])CC=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
InChI KeyGXANMBISFKBPEX-ONEGZZNKSA-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
Aloe arborescensLOTUS Database
Nepeta racemosaLOTUS Database
Olea europaeaLOTUS 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
    • 

  • Alpha-hydrogen 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
logP1.61ALOGPS
logP1.29ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)18.39ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.26 m³·mol⁻¹ChemAxon
Polarizability11.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004493  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643139  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]