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Showing NP-Card for Digeranyl (NP0337489)

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Record Information
Version2.0
Created at2024-09-11 11:05:07 UTC
Updated at2024-09-11 11:05:08 UTC
NP-MRD IDNP0337489
Secondary Accession NumbersNone
Natural Product Identification
Common NameDigeranyl
DescriptionDigeranyl, also known as digeranyl ether, belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Digeranyl is possibly neutral. Outside of the human body, Digeranyl has been detected, but not quantified in, citrus. This could make digeranyl a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337489 (Digeranyl)


  Mrv0541 05061308162D          

 20 19  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    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
    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    2.8579    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
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    2.1434    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
   -0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  2  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
M  END
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3D MOL for NP0337489 (Digeranyl)

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3D SDF for NP0337489 (Digeranyl)

  Mrv0541 05061308162D          

 20 19  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    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
    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    2.8579    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
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    2.1434    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
   -0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  2  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337489

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h11-14H,7-10,15-16H2,1-6H3/b19-13-,20-14+

> <INCHI_KEY>
UXUPDBJCOQWXPC-LRVMPXQBSA-N

> <FORMULA>
C20H34

> <MOLECULAR_WEIGHT>
274.484

> <EXACT_MASS>
274.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40277279621854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
7.102583002666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
97.01259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337489 (Digeranyl)
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PDB for NP0337489 (Digeranyl)
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      -2.310   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.770   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   11   15                                                       
CONECT   10   12   16                                                       
CONECT   11    9   17                                                       
CONECT   12   10   18                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   19                                                       
CONECT   16   10   20                                                       
CONECT   17    1    2   11                                                  
CONECT   18    3    4   12                                                  
CONECT   19    5   13   15                                                  
CONECT   20    6   14   16                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0337489 (Digeranyl)
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SMILES for NP0337489 (Digeranyl)
CC(C)=CCC\C(C)=C/CC\C=C(/C)CCC=C(C)C
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INCHI for NP0337489 (Digeranyl)
InChI=1S/C20H34/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h11-14H,7-10,15-16H2,1-6H3/b19-13-,20-14+
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View in JSmol
Synonyms
ValueSource
(2E,6E)-1,1'-Oxybis(3,7-dimethylocta-2,6-diene)HMDB
1,1'-Oxybis(3,7-dimethyl-(2E,6E)-2,6-octadieneHMDB
Digeranyl etherHMDB
Chemical FormulaC20H34
Average Mass274.4840 Da
Monoisotopic Mass274.26605 Da
IUPAC Name(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
Traditional Name(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C/CC\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C20H34/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h11-14H,7-10,15-16H2,1-6H3/b19-13-,20-14+
InChI KeyUXUPDBJCOQWXPC-LRVMPXQBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentAcyclic diterpenoids  
Alternative Parents
Substituents
  • Acyclic diterpenoid
    • 

  • Alkatetraene
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP7ALOGPS
logP7.1ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity97.01 m³·mol⁻¹ChemAxon
Polarizability36.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035152  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013789  
KNApSAcK IDNot Available
Chemspider ID8554097  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10378654  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available