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Showing NP-Card for 8-Oxogeranial (NP0083847)

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Record Information
Version2.0
Created at2022-04-29 04:45:45 UTC
Updated at2022-04-29 04:45:45 UTC
NP-MRD IDNP0083847
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Oxogeranial
Description(6E)-8-oxogeranial belongs to the class of organic compounds known as acyclic monoterpenoids. 8-Oxogeranial is found in Centaurium erythraea . These are monoterpenes that do not contain a cycle (6E)-8-oxogeranial is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083847 (8-Oxogeranial)


  Mrv1652310031711162D          

 12 11  0  0  0  0            999 V2000
    3.4037   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.4297    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
  2  4  2  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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  2  0  0  0  0
M  END
Download

3D MOL for NP0083847 (8-Oxogeranial)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.6390    0.5456    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -0.1656   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.1944   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    0.3802   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.7385   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.6694   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.0101   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.0994   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    0.7594   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.3610    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -0.2357    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.6610    2.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.0936    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    1.0542    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    1.3699    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -0.6947   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.2584   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -0.1508    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -1.6956    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.0436   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.5026   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    0.1249   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    1.7347   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.8960   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -0.8333    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.2364    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
  7 20  1  0
  7 21  1  0
  6 18  1  0
  6 19  1  0
  5 17  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

3D SDF for NP0083847 (8-Oxogeranial)


  Mrv1652310031711162D          

 12 11  0  0  0  0            999 V2000
    3.4037   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.4297    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
  2  4  2  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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0083847

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+

> <INCHI_KEY>
GRHWFPUCRVCMRY-TXFIJWAUSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.84126397354216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-2,6-dimethylocta-2,6-dienedial

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6971179283333329

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8097867237889855

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
50.91589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-oxogeranial

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0083847 (8-Oxogeranial)

Download
PDB for NP0083847 (8-Oxogeranial)
HEADER    PROTEIN                                 03-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-17         0                                  
HETATM    1  C   UNK     0       6.354  -3.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.020  -2.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.686  -3.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.020  -0.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.686  -0.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.686   1.497   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.020   2.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.020   3.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.354   1.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.687   2.267   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.687   3.807   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.351  -4.535   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0083847 (8-Oxogeranial)
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SMILES for NP0083847 (8-Oxogeranial)
C\C(CC\C=C(/C)C=O)=C/C=O
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INCHI for NP0083847 (8-Oxogeranial)
InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+
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View in JSmol
Synonyms
ValueSource
(e,e)-2,6-Dimethylocta-2,6-dienedialChEBI
8-OxogeranialChEBI
trans,trans-2,6-Dimethylocta-2,6-dienedialChEBI
10-OxogeranialKegg
Chemical FormulaC10H14O2
Average Mass166.2200 Da
Monoisotopic Mass166.09938 Da
IUPAC Name(2E,6E)-2,6-dimethylocta-2,6-dienedial
Traditional Name8-oxogeranial
CAS Registry NumberNot Available
SMILES
C\C(CC\C=C(/C)C=O)=C/C=O
InChI Identifier
InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+
InChI KeyGRHWFPUCRVCMRY-TXFIJWAUSA-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
Centaurium erythraeaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP2.22ALOGPS
logP1.7ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.92 m³·mol⁻¹ChemAxon
Polarizability18.84 ųChemAxon
Number of Rings0ChemAxon
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17622  
BioCyc IDCPD-9978  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11073781  
PDB IDNot Available
ChEBI ID64239  
Good Scents IDNot Available
References
General ReferencesNot Available