MiMeDB: Showing metabocard for beta-geranylfarnesene (MMDBc0055770)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:52 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055770

Metabolite Identification

Common Name

beta-geranylfarnesene

Description

beta-Geranylfarnesene 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. Based on a literature review very few articles have been published on beta-Geranylfarnesene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

 28 27  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -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
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    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
   10.0026   -0.0000    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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    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
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -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
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  2  0  0  0  0
 22  4  2  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24  6  1  0  0  0  0
 24 16  2  0  0  0  0
 24 18  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END


  Mrv1652306172222042D          

 28 27  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -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
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    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
   10.0026   -0.0000    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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    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
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -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
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  2  0  0  0  0
 22  4  2  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24  6  1  0  0  0  0
 24 16  2  0  0  0  0
 24 18  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055770

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC(=C)C=C)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40/c1-8-22(4)14-10-16-24(6)18-12-20-25(7)19-11-17-23(5)15-9-13-21(2)3/h8,13,16-17,20H,1,4,9-12,14-15,18-19H2,2-3,5-7H3/b23-17+,24-16+,25-20+

> <INCHI_KEY>
ZAENFYLULMRPFH-ITTVFDGXSA-N

> <FORMULA>
C25H40

> <MOLECULAR_WEIGHT>
340.595

> <EXACT_MASS>
340.313001288

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25637221368431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,14E)-7,11,15,19-tetramethyl-3-methylideneicosa-1,6,10,14,18-pentaene

> <JCHEM_LOGP>
8.516242961666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
119.78679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,14E)-7,11,15,19-tetramethyl-3-methylideneicosa-1,6,10,14,18-pentaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.001   2.310   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8    1   22                                                       
CONECT    9   13   15                                                       
CONECT   10   14   16                                                       
CONECT   11   17   19                                                       
CONECT   12   18   20                                                       
CONECT   13    9   21                                                       
CONECT   14   10   22                                                       
CONECT   15    9   23                                                       
CONECT   16   10   24   26                                                  
CONECT   17   11   23   27                                                  
CONECT   18   12   24                                                       
CONECT   19   11   25                                                       
CONECT   20   12   25   28                                                  
CONECT   21    2    3   13                                                  
CONECT   22    4    8   14                                                  
CONECT   23    5   15   17                                                  
CONECT   24    6   16   18                                                  
CONECT   25    7   19   20                                                  
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

Synonyms

Value	Source
b-Geranylfarnesene	Generator
Β-geranylfarnesene	Generator

Molecular Formula

C₂₅H₄₀

Average Mass

340.595

Monoisotopic Mass

340.313001288

IUPAC Name

(6E,10E,14E)-7,11,15,19-tetramethyl-3-methylideneicosa-1,6,10,14,18-pentaene

Traditional Name

(6E,10E,14E)-7,11,15,19-tetramethyl-3-methylideneicosa-1,6,10,14,18-pentaene

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC(=C)C=C)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C25H40/c1-8-22(4)14-10-16-24(6)18-12-20-25(7)19-11-17-23(5)15-9-13-21(2)3/h8,13,16-17,20H,1,4,9-12,14-15,18-19H2,2-3,5-7H3/b23-17+,24-16+,25-20+

InChI Key

ZAENFYLULMRPFH-ITTVFDGXSA-N

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	8.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	119.79 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016742	all-trans-pentaprenyl diphosphate	beta-geranylfarnesene	Trifunctional sesterterpene/triterpene/sesquarterpene synthase	Synthesis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64808282

KEGG Compound ID

Not Available

BioCyc ID

CPD-20441

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102232250

PDB ID

Not Available

ChEBI ID

138226

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-geranylfarnesene (MMDBc0055770)

MOL for #<Metabolite:0x00007fe29fb5a728>

3D MOL for #<Metabolite:0x00007fe29fb5a728>

3D SDF for #<Metabolite:0x00007fe29fb5a728>

3D-SDF for #<Metabolite:0x00007fe29fb5a728>

PDB for #<Metabolite:0x00007fe29fb5a728>

3D PDB for #<Metabolite:0x00007fe29fb5a728>

SMILES for #<Metabolite:0x00007fe29fb5a728>

INCHI for #<Metabolite:0x00007fe29fb5a728>

Structure for #<Metabolite:0x00007fe29fb5a728>

3D Structure for #<Metabolite:0x00007fe29fb5a728>