NP-MRD: Showing NP-Card for 5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol (NP0084896)

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Record Information

Version

2.0

Created at

2022-04-29 05:30:38 UTC

Updated at

2022-04-29 05:30:38 UTC

NP-MRD ID

NP0084896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol

Description

Cryptoxanthin 5,6:5',8'-Diepoxide belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone. Cryptoxanthin 5,6:5',8'-Diepoxide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cryptoxanthin 5,6:5',8'-Diepoxide has been detected, but not quantified in, citrus and fruits. 5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol is found in Citrus sinensis and Prunus persica . This could make cryptoxanthin 5,6:5',8'-Diepoxide a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209322D          

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M  END

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M  END


  Mrv0541 02241209322D          

 43 46  0  0  0  0            999 V2000
   -7.7891   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7891   -0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0736    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4877    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5080   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -0.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9442   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276   -0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 36  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+

> <INCHI_KEY>
RXRDUVZIGPRFRB-YLFACGADSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.30859024116862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
8.445897057

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
41.989999999999995

> <JCHEM_REFRACTIVITY>
190.57590000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -14.540  -0.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.540  -1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.204  -2.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.869  -1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.869  -0.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.204   0.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.977   1.963   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.431   1.963   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -15.882  -2.464   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -10.533  -0.918   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -11.096  -3.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.533   0.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.197  -0.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.862   0.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.526  -0.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.191   0.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.855  -0.145   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.520   0.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.184  -0.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.151   0.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.487  -0.145   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.823   0.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.158  -0.145   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.494   0.621   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.829  -0.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.165   0.621   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.501  -0.145   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.836   0.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.862   2.167   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.520   2.167   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.158  -1.691   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.501  -1.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.795  -0.590   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.235  -0.052   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.235   1.481   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.795   1.889   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.559  -0.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.882  -0.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.882   1.481   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.559   2.247   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.235   3.027   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.786  -2.161   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.331  -2.161   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6   10   12                                             
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    4    5                                                       
CONECT   11    4                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   33   36                                                  
CONECT   29   14                                                            
CONECT   30   18                                                            
CONECT   31   23                                                            
CONECT   32   27                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36   40   41                                             
CONECT   36   28   35                                                       
CONECT   37   34   38   42   43                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
CONECT   41   35                                                            
CONECT   42   37                                                            
CONECT   43   37                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-b,b-caroten-3-ol	HMDB

Chemical Formula

C₄₀H₅₆O₃

Average Mass

584.8708 Da

Monoisotopic Mass

584.42295 Da

IUPAC Name

6-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Traditional Name

6-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+

InChI Key

RXRDUVZIGPRFRB-YLFACGADSA-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
Citrus X sinensis (L.) Osbeck (pro. sp.)	Plant	KNApSAcK
Prunus persica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Benzofuran
Oxepane
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	9.12	ALOGPS
logP	8.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.58 m³·mol⁻¹	ChemAxon
Polarizability	73.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030537

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002410

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol (NP0084896)

MOL for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

3D MOL for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

3D SDF for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

3D-SDF for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

PDB for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

3D PDB for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

SMILES for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

INCHI for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

Structure for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)

3D Structure for NP0084896 (5,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-beta,beta-caroten-3-ol)