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Showing NP-Card for Pregeijerene (NP0048589)

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Record Information
Version2.0
Created at2022-03-17 20:58:51 UTC
Updated at2022-03-17 20:58:51 UTC
NP-MRD IDNP0048589
Secondary Accession NumbersNone
Natural Product Identification
Common NamePregeijerene
DescriptionPregeijerene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Pregeijerene is possibly neutral. Outside of the human body, Pregeijerene has been detected, but not quantified in, a few different foods, such as anises, fruits, and herbs and spices. Pregeijerene is found in Geijera parviflora, Lallemantia peltata, Rubus rosifolius and Ruta graveolens . This could make pregeijerene a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048589 (Pregeijerene)


  Mrv0541 05061309192D          

 12 12  0  0  0  0            999 V2000
    0.8889    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
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3D MOL for NP0048589 (Pregeijerene)

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3D SDF for NP0048589 (Pregeijerene)

  Mrv0541 05061309192D          

 12 12  0  0  0  0            999 V2000
    0.8889    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\CC\C(C)=C/C=C\CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10-

> <INCHI_KEY>
ACTKFDMFHYIKRY-MBDGBGPPSA-N

> <FORMULA>
C12H18

> <MOLECULAR_WEIGHT>
162.2713

> <EXACT_MASS>
162.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.185530300604245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
3.8466442233333336

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.9238

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048589 (Pregeijerene)
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PDB for NP0048589 (Pregeijerene)
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       1.659   3.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.651  -3.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.684   0.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.188   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.171   0.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.651   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.180   3.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -1.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.163   1.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.147  -0.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   2.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.155  -1.558   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   11                                                       
CONECT   10    6   12                                                       
CONECT   11    1    7    9                                                  
CONECT   12    2    8   10                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0048589 (Pregeijerene)
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SMILES for NP0048589 (Pregeijerene)
C\C1=C\CC\C(C)=C/C=C\CC1
Download
INCHI for NP0048589 (Pregeijerene)
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10-
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View in JSmol
Synonyms
ValueSource
1,7-Dimethyl-1,3,7-cyclodecatrieneHMDB
Chemical FormulaC12H18
Average Mass162.2713 Da
Monoisotopic Mass162.14085 Da
IUPAC Name(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene
Traditional Name(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene
CAS Registry NumberNot Available
SMILES
C\C1=C\CC\C(C)=C/C=C\CC1
InChI Identifier
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10-
InChI KeyACTKFDMFHYIKRY-MBDGBGPPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Geijera parvifloraPlant
Lallemantia peltataLOTUS Database
Mauritius raspberryPlant
Pimpinella anisumFooDB
Ruta graveolensPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP4.96ALOGPS
logP3.85ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.92 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036759  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015699  
KNApSAcK IDC00012406  
Chemspider ID20122402  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21160126  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available