NP-MRD: Showing NP-Card for Valencene (NP0045175)

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Record Information

Version

2.0

Created at

2022-03-10 18:59:15 UTC

Updated at

2022-03-10 22:22:48 UTC

NP-MRD ID

NP0045175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valencene

Description

Valencene belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. Sesquiterpenoids are terpenes that contain 15 carbon atoms and are comprised of three isoprene units. The biosynthesis of sesquiterpenes is known to occur mainly through the mevalonic acid pathway (MVA), in the cytosol. However, recent studies have found evidence of pathway crosstalk with the methyl-eritritol-phosphate (MEP) pathway in the plastid (PMID: 19932496 , 17710406 ). Farnesyl diphosphate (FPP) is a key intermediate in the biosynthesis of cyclic sesquiterpenes. FPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group from the C-10 to the C-5 position. It is an aroma component of citrus fruits and citrus-derived odorants. It is obtained inexpensively from Valencia oranges. Valencene has also been detected as a volatile compound from cannabis samples (PMID: 26657499 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.9980    1.9987   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.8133   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    0.1431    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    0.0231    0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7533   -1.3408   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -1.8859   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -1.3396   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -2.0267   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -1.4615    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    0.0167    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.6241   -0.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0805    2.1271   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.0552    0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6509    0.1410    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    0.7346   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    2.4933   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    2.5024   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.5329    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.4163   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.9311    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -0.1368    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -2.0351    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -1.3522   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -3.0016   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.7450   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -3.0700   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -1.8592    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -1.9216   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.3192   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.4963    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.3075   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    2.4881   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    2.4955   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    2.4840    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.2877    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -0.7941    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    1.0078    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.6371   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    1.7928   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 15  1  0
 15 13  1  0
 13 14  1  1
  4  2  1  0
  2  3  1  0
  2  1  2  3
 13 11  1  0
 13  7  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 11 31  1  6
 10 29  1  0
 10 30  1  0
  9 27  1  0
  9 28  1  0
  8 26  1  0
  6 24  1  0
  6 25  1  0
  5 22  1  0
  5 23  1  0
  4 21  1  1
 15 38  1  0
 15 39  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  1 16  1  0
  1 17  1  0
M  END


  Mrv1652309272007422D          

 15 16  0  0  0  0            999 V2000
 9999.267510000.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.402010000.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1138 9999.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.402010001.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.556910001.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.556810000.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8423 9999.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8423 9999.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5568 9998.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.979210000.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2647 9999.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2647 9999.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9792 9998.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6937 9999.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6937 9999.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  5  1  1  0  0  0
 15  2  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11  1  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1

> <INCHI_KEY>
QEBNYNLSCGVZOH-NFAWXSAZSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.08986924613804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.4524

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valencene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.2998668.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.2848667.433   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.6128666.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.2848668.969   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.9738668.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.9738667.429   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.6398666.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.6398665.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.9738664.349   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.6288667.429   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.2948666.659   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.2948665.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.6288664.349   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.9628665.119   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.9628666.659   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    3    4   15                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6                                                            
CONECT    6    7    5   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10   11   15                                                       
CONECT   11   10   12    6    1                                             
CONECT   12   11   13    9                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14    2                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Value	Source
(1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene	ChEBI
ent-7BetaH-eremophila-10(1),11-diene	ChEBI
(1R-(1a,7b,8a))-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene	Generator
(1R-(1Α,7β,8α))-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene	Generator
Valencene	ChEBI
4betaH,5alpha-Eremophila-1(10),11-diene	PhytoBank
4βH,5α-Eremophila-1(10),11-diene	PhytoBank
(1R,7R,8aS)-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethenyl)naphthalene	PhytoBank
(+)-Valencene	PhytoBank
Valencen	PhytoBank

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

Traditional Name

valencene

CAS Registry Number

4630-07-3

SMILES

C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C

InChI Identifier

InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1

InChI Key

QEBNYNLSCGVZOH-NFAWXSAZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alpinia chinensis	LOTUS Database	35616633
Apium graveolens var. dulce	FooDB	Alexander J. MacLeod, Glesni MacLeod, G. Subramanian. Volatile aroma constituents of celery. Phyt...
Baccharis tucumanensis	LOTUS Database	35616633
Bupleurum gibraltaricum	LOTUS Database	35616633
Callicarpa americana	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Cinnamomum parthenoxylon	LOTUS Database	35616633
Citrus aurantium	LOTUS Database	35616633
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus paradisi	LOTUS Database	35616633
Citrus reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus sinensis	LOTUS Database	35616633
Citrus sinensis L.	Plant	KNApSAcK
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cynara cardunculus	LOTUS Database	35616633
Cyperus rotundus	Plant	KNApSAcK
Daniellia oliveri	LOTUS Database	35616633
Daucus carota ssp. sativus	FooDB	12926889
Dumortiera hirsuta	LOTUS Database	35616633
Frullania pycnantha	Plant	KNApSAcK
Frullania tamarisci	Plant	KNApSAcK
Garcinia mangostana	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Grindelia pulchella	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Hypericum hyssopifolium	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Juniperus comitana	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Ligularia cyathiceps	LOTUS Database	35616633
Ligularia franchetiana	LOTUS Database	35616633
Ligularia kanaitzensis	LOTUS Database	35616633
Ligularia subspicata	LOTUS Database	35616633
Ligularia vellerea	LOTUS Database	35616633
Ligularia virgaurea	LOTUS Database	35616633
Marsupella emarginata	Plant	KNApSAcK
Nardostachys jatamansi	Plant	KNApSAcK
Oenanthe aquatica	LOTUS Database	35616633
Origanum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Parthenium confertum	LOTUS Database	35616633
Parthenium incanum	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Persicaria minor	LOTUS Database	35616633
Petasites albus	Plant	KNApSAcK
Petasites hybridus	Plant	KNApSAcK
Petasites kablikianus	Plant	KNApSAcK
Petasites officinalis L.	Plant	KNApSAcK
Petasites spp.	Plant	KNApSAcK
Pogostemon cablin	Plant	KNApSAcK
Polygonum minus	Plant	KNApSAcK
Porella acutifolia	LOTUS Database	35616633
Porella acutifolia ssp.tosana	Plant	KNApSAcK
Primula halleri	Plant	KNApSAcK
Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
Salvia rosmarinus	FooDB	KNAPSACK
Satureja subspicata	Plant	KNApSAcK
Trocholejeunea sandvicensis	Plant	KNApSAcK
Valeriana jatamansi	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633
Zingiber montanum	Plant	KNApSAcK
Zingiber officinale	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

carbobicyclic compound (CHEBI:61700 )
sesquiterpene (CHEBI:61700 )
Bisabolanes (C17277 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.86	ALOGPS
logP	4.52	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.45 m³·mol⁻¹	ChemAxon
Polarizability	26.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014405

KNApSAcK ID

C00034741

Chemspider ID

Not Available

KEGG Compound ID

C17277

BioCyc ID

CPD-7989

BiGG ID

Not Available

Wikipedia Link

Valencene

METLIN ID

Not Available

PubChem Compound

9855795

PDB ID

Not Available

ChEBI ID

61700

Good Scents ID

Not Available

References

General References

Lucker J, Bowen P, Bohlmann J: Vitis vinifera terpenoid cyclases: functional identification of two sesquiterpene synthase cDNAs encoding (+)-valencene synthase and (-)-germacrene D synthase and expression of mono- and sesquiterpene synthases in grapevine flowers and berries. Phytochemistry. 2004 Oct;65(19):2649-59. doi: 10.1016/j.phytochem.2004.08.017. [PubMed:15464152 ]

Showing NP-Card for Valencene (NP0045175)

MOL for NP0045175 (Valencene)

3D MOL for NP0045175 (Valencene)

3D SDF for NP0045175 (Valencene)

3D-SDF for NP0045175 (Valencene)

PDB for NP0045175 (Valencene)

3D PDB for NP0045175 (Valencene)

SMILES for NP0045175 (Valencene)

INCHI for NP0045175 (Valencene)

Structure for NP0045175 (Valencene)

3D Structure for NP0045175 (Valencene)