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Showing NP-Card for (R)-Campholenic aldehyde (NP0049537)

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Record Information
Version2.0
Created at2022-03-17 21:14:05 UTC
Updated at2022-03-17 21:14:05 UTC
NP-MRD IDNP0049537
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-Campholenic aldehyde
Description(R)-Campholenic aldehyde, also known as fema 3592, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain (R)-Campholenic aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (R)-Campholenic aldehyde has been detected, but not quantified in, fruits. (R)-Campholenic aldehyde is found in Echinophora tournefortii, Eucalyptus bridgesiana, Eucalyptus grandis, Eucalyptus siderophloia, Juniperus communis , Kunzea salina and Picea abies. This could make (R)-campholenic aldehyde a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049537 ((R)-Campholenic aldehyde)


  Mrv0541 02241215542D          

 11 11  0  0  0  0            999 V2000
   -0.8252   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.7747    0.0000 C   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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0049537 ((R)-Campholenic aldehyde)

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3D SDF for NP0049537 ((R)-Campholenic aldehyde)

  Mrv0541 02241215542D          

 11 11  0  0  0  0            999 V2000
   -0.8252   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.7747    0.0000 C   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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(CC=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3

> <INCHI_KEY>
OGCGGWYLHSJRFY-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06030441612316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
1.9440789003333343

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.072617519929366

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951480506734948

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.316900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
campholenic aldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049537 ((R)-Campholenic aldehyde)
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PDB for NP0049537 ((R)-Campholenic aldehyde)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.540  -1.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001  -1.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.307  -3.005   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.311   3.313   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.078   2.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.232   1.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.001   0.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.386   0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.311  -0.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540  -1.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.157  -3.313   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0049537 ((R)-Campholenic aldehyde)
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SMILES for NP0049537 ((R)-Campholenic aldehyde)
CC1=CCC(CC=O)C1(C)C
Download
INCHI for NP0049537 ((R)-Campholenic aldehyde)
InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3
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View in JSmol
Synonyms
ValueSource
2,2,3-Trimethyl-3-cyclopentene-1-acetaldehydeChEBI
2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehydeChEBI
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetaldehydeChEBI
alpha-Campholenic aldehydeChEBI
Campholenic aldehydeChEBI
a-Campholenic aldehydeGenerator
Α-campholenic aldehydeGenerator
(S)-2,2,3-Trimethylcyclopent-3-ene-1-acetaldehydeHMDB
2,2,3-Trimethyl-3-cyclopenten-1-ylacetaldehydeHMDB
FEMA 3592HMDB
a-CampholenaldehydeGenerator
Α-campholenaldehydeGenerator
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde
Traditional Namecampholenic aldehyde
CAS Registry Number4501-58-0
SMILES
CC1=CCC(CC=O)C1(C)C
InChI Identifier
InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3
InChI KeyOGCGGWYLHSJRFY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Echinophora tournefortiiLOTUS Database
Eucalyptus bridgesianaLOTUS Database
Eucalyptus grandisLOTUS Database
Eucalyptus siderophloiaLOTUS Database
Helianthus annuus L.FooDB
Juniperus communisPlant
Kunzea salinaLOTUS Database
Picea abiesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonocyclic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP3.17ALOGPS
logP1.94ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.32 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034973  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013571  
KNApSAcK IDNot Available
Chemspider ID88952  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98497  
PDB IDNot Available
ChEBI ID48697  
Good Scents IDNot Available
References
General References