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Showing NP-Card for 3-p-Menthene (NP0085704)

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Record Information
Version2.0
Created at2022-04-29 06:11:13 UTC
Updated at2022-04-29 06:11:13 UTC
NP-MRD IDNP0085704
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-p-Menthene
DescriptionXi-p-Menth-3-ene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Xi-p-Menth-3-ene is possibly neutral. Outside of the human body, xi-p-Menth-3-ene has been detected, but not quantified in, herbs and spices. 3-p-Menthene is found in Angelica gigas and Polygonum minus. This could make XI-p-menth-3-ene a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085704 (3-p-Menthene)


  Mrv0541 05061309382D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for NP0085704 (3-p-Menthene)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9904    0.6515   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -0.0153    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6277   -1.3666    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -0.0261    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -1.1060    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -1.1218   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.2130   -0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5694    0.1072    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    1.2901    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.2776   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    0.4835   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    1.7251   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    0.1916   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.5976    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   -1.3147    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -2.1434    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -1.7643    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.0695    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -1.7837    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.6601   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    0.5463   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.8890    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.2877   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -0.9200    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    2.2691   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    1.1905    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.4516   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    2.1201    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  6
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for NP0085704 (3-p-Menthene)


  Mrv0541 05061309382D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085704

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3

> <INCHI_KEY>
YYCPSEFQLGXPCO-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.2499

> <EXACT_MASS>
138.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.24578607197151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.567458462666666

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
46.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4-methylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085704 (3-p-Menthene)

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PDB for NP0085704 (3-p-Menthene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    5                                                  
CONECT   10    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0085704 (3-p-Menthene)
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SMILES for NP0085704 (3-p-Menthene)
CC(C)C1=CCC(C)CC1
Download
INCHI for NP0085704 (3-p-Menthene)
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18
Average Mass138.2499 Da
Monoisotopic Mass138.14085 Da
IUPAC Name4-methyl-1-(propan-2-yl)cyclohex-1-ene
Traditional Name1-isopropyl-4-methylcyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC(C)C1=CCC(C)CC1
InChI Identifier
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3
InChI KeyYYCPSEFQLGXPCO-UHFFFAOYSA-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
Angelica gigasLOTUS Database
Polygonum minusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cycloalkene
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP4.68ALOGPS
logP3.57ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.7 m³·mol⁻¹ChemAxon
Polarizability18.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037213  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016220  
KNApSAcK IDNot Available
Chemspider ID9942  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10369  
PDB IDNot Available
ChEBI ID88834  
Good Scents IDNot Available
References
General References