NP-MRD: Showing NP-Card for all-trans-Phytofluene (NP0044280)

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Record Information

Version

2.0

Created at

2022-02-14 20:44:10 UTC

Updated at

2022-03-10 22:17:53 UTC

NP-MRD ID

NP0044280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

all-trans-Phytofluene

Description

All-trans-Phytofluene, also known as phytofluene, belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, all-trans-phytofluene is considered to be an isoprenoid lipid molecule. All-trans-Phytofluene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. All-trans-Phytofluene is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309042000272D          

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M  END

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M  END

  Mrv1652309042000272D          

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10008.072710007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.358710007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.643910007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.927110007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.212310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.497710007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.783010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.068310007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.353410007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.638810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.924010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.209410007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.494510007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.779910007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.065110007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.350510007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.635810007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.350510008.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.209410008.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.068310008.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.927110008.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.503710006.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.077110007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.790510007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.506110007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.221510007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.935010007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.650510007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.364010007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.079410007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.797010007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.079410006.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.221510006.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.361610006.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044280

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
OVSVTCFNLSGAMM-OUOOUFEBSA-N

> <FORMULA>
C40H62

> <MOLECULAR_WEIGHT>
542.9203

> <EXACT_MASS>
542.485151984

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.88968574013235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
13.017596789333332

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
194.45620000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cis)-phytofluene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8689.7428680.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8688.4068681.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8687.0748680.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8685.7398681.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8684.4078680.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8683.0718681.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8681.7368680.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8680.4038681.409   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8679.0698680.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8677.7318681.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8676.3968680.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8675.0628681.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8673.7288680.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.3948681.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.0608680.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.7268681.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.3918680.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8667.0588681.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.7238680.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.3898681.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8663.0558680.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.7218681.409   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8660.3878680.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8661.7218682.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.0588682.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.3948682.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8677.7318682.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8684.4078679.099   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8691.0778681.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8692.4098680.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8693.7458681.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8695.0808680.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8696.4128681.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8697.7488680.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8699.0798681.409   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8700.4158680.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8701.7548681.409   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8700.4158679.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8695.0808679.099   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8689.7428679.099   0.000  0.00  0.00           C+0
CONECT    1    2   29   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   14                                                            
CONECT   27   10                                                            
CONECT   28    5                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   32                                                            
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Value	Source
(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene	ChEBI
7,7',8,8',11,12-Hexahydro-psi,psi-carotene	ChEBI
Phytofluene	ChEBI
7,8,11,12,7',8'-Hexahydro-psi,psi-carotene	HMDB
Phytofluene, (cis)-isomer	HMDB
7,7',8,8',11,12-Hexahydro-ψ,ψ-carotene	HMDB
7,7',8,8',11,12-Hexahydrolycopene	HMDB
7,7’,8,8’,11,12-hexahydro-ψ,ψ-carotene	HMDB
7,7’,8,8’,11,12-hexahydrolycopene	HMDB
all-(e)-Phytofluene	HMDB
all-trans-Phytofluene	HMDB

Chemical Formula

C₄₀H₆₂

Average Mass

542.9203 Da

Monoisotopic Mass

542.48515 Da

IUPAC Name

(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

Traditional Name

(cis)-phytofluene

CAS Registry Number

540-05-6

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChI Key

OVSVTCFNLSGAMM-OUOOUFEBSA-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
African marigold	Plant	KNApSAcK
Aureococcus anaphagefferens	Chromista	KNApSAcK
Averrhoa carambola	Plant	KNApSAcK
Calendula officinalis	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Capsicum annuum L.	Plant	KNApSAcK
Carica papaya L.	Plant	KNApSAcK
Celastrus orbiculatus	LOTUS Database	35616633
Chlorella vulgaris	LOTUS Database	35616633
Citrullus vulgaris	Plant	KNApSAcK
Citrus medica	Plant	KNApSAcK
Citrus paradisi	LOTUS Database	35616633
Citrus reticulata	Plant	KNApSAcK
Citrus sinensis	LOTUS Database	35616633
Crocus sativus	Plant	KNApSAcK
Dacrymyces stillatus	-	KNApSAcK
Daucus carota var.sativa	Plant	KNApSAcK
Diospyros kaki	LOTUS Database	35616633
Erwinia herbicola strain Eho10	Bacteria	KNApSAcK
Erwinia herbicola strain Eho13	Bacteria	KNApSAcK
Flavobacterium sp. Strain R1534	Bacteria	KNApSAcK
Hibiscus syriacus	LOTUS Database	35616633
Homo sapiens	LOTUS Database	35616633
Medicago carstiensis	Plant	KNApSAcK
Medicago cretacea	Plant	KNApSAcK
Medicago daghestanica	Plant	KNApSAcK
Medicago glomerata	Plant	KNApSAcK
Medicago hybrida	Plant	KNApSAcK
Medicago pironae	Plant	KNApSAcK
Medicago prostrata	Plant	KNApSAcK
Medicago rupestris	Plant	KNApSAcK
Medicago ruthenica	Plant	KNApSAcK
Medicago sativa	Plant	KNApSAcK
Medicago saxatilis	Plant	KNApSAcK
Medicago suffruticosa	Plant	KNApSAcK
Myxococcus xanthus	Bacteria	KNApSAcK
Olea europaea	LOTUS Database	35616633
Pantoea ananatis	Bacteria	KNApSAcK
Passiflora edulis	Plant	KNApSAcK
Phaeodactylum tricornutum	Chromalveolata	KNApSAcK
Psidium guajava	Plant	KNApSAcK
Rhaphiolepis bibas	Plant	KNApSAcK
Rhodobacter capsulatus	--	KNApSAcK
Rhodobacter sphaeroides	--	KNApSAcK
Rhodomicrobium vannielii	LOTUS Database	35616633
Rhodospirillum rubrum	LOTUS Database	35616633
Rhodotorula glutinis	LOTUS Database	35616633
Rosa villosa	LOTUS Database	35616633
Sorbus aucuparia	LOTUS Database	35616633
Streptomyces griseus	Bacteria	KNApSAcK
Synechococcus sp. strain PCC7942	Bacteria	KNApSAcK
Synechocystis sp. strain PC6803	-	KNApSAcK
Thalassiosiria pseudonana	-	KNApSAcK
Turnera ulmifolia	Plant	KNApSAcK
Viola tricolor	Plant	KNApSAcK
Vitis vinifera	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phytofluene (CHEBI:28129 )
C40 isoprenoids (tetraterpenes) (C05414 )
Carotenoids (C05414 )
C40 isoprenoids (tetraterpenes) (LMPR01070299 )

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	9.56	ALOGPS
logP	13.02	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	194.46 m³·mol⁻¹	ChemAxon
Polarizability	74.89 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

External Links

HMDB ID

HMDB0002272

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436722

PDB ID

Not Available

ChEBI ID

28129

Good Scents ID

Not Available

References

General References

Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. doi: 10.1021/ac00042a016. [PubMed:1416048 ]
Hugueney P, Romer S, Kuntz M, Camara B: Characterization and molecular cloning of a flavoprotein catalyzing the synthesis of phytofluene and zeta-carotene in Capsicum chromoplasts. Eur J Biochem. 1992 Oct 1;209(1):399-407. doi: 10.1111/j.1432-1033.1992.tb17302.x. [PubMed:1396714 ]
Hsu BY, Pu YS, Inbaraj BS, Chen BH: An improved high performance liquid chromatography-diode array detection-mass spectrometry method for determination of carotenoids and their precursors phytoene and phytofluene in human serum. J Chromatogr B Analyt Technol Biomed Life Sci. 2012 Jun 15;899:36-45. doi: 10.1016/j.jchromb.2012.04.034. Epub 2012 May 5. [PubMed:22622065 ]
Melendez-Martinez AJ, Stinco CM, Liu C, Wang XD: A simple HPLC method for the comprehensive analysis of cis/trans (Z/E) geometrical isomers of carotenoids for nutritional studies. Food Chem. 2013 Jun 1;138(2-3):1341-50. doi: 10.1016/j.foodchem.2012.10.067. Epub 2012 Nov 15. [PubMed:23411252 ]

Showing NP-Card for all-trans-Phytofluene (NP0044280)

MOL for NP0044280 (all-trans-Phytofluene)

3D MOL for NP0044280 (all-trans-Phytofluene)

3D SDF for NP0044280 (all-trans-Phytofluene)

3D-SDF for NP0044280 (all-trans-Phytofluene)

PDB for NP0044280 (all-trans-Phytofluene)

3D PDB for NP0044280 (all-trans-Phytofluene)

SMILES for NP0044280 (all-trans-Phytofluene)

INCHI for NP0044280 (all-trans-Phytofluene)

Structure for NP0044280 (all-trans-Phytofluene)

3D Structure for NP0044280 (all-trans-Phytofluene)