NP-MRD: Showing NP-Card for 2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0239731)

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Record Information

Version

2.0

Created at

2022-09-06 23:23:08 UTC

Updated at

2022-09-06 23:23:08 UTC

NP-MRD ID

NP0239731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Foeniculoside V belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Foeniculoside V is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Foeniculoside V has been detected, but not quantified in, herbs and spices. 2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Foeniculum vulgare. This could make foeniculoside V a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.9389    1.6043    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.6597    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447    0.9265   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.9878   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.1091   -1.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8075    0.3465   -2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -1.1448   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -1.6348   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -0.7731    0.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8098   -1.0216    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -0.9766    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.7754   -0.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4728   -0.1059    0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -0.8506   -0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3433   -0.2291   -1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.8696   -0.7449 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4018    0.8029   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    1.9003   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.1458    0.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4230    1.8511    0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.0635    1.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6077   -0.5140    1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.1745    1.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5208   -1.6261    2.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    1.0370    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    2.0258    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    2.4593    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    0.7420    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    0.4032   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    2.0210   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.4641   -2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    0.5785   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.2786   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -2.0093   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -0.7829   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -1.5466   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -2.6898   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.7996    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.1810    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.9940    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -1.7955   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -1.8288   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.7687   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.1577   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    0.8600   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    1.7853   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.8360    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    2.6980    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.2423    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    0.0825    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -2.0490    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.6149    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  9  2  1  0
 23 14  1  0
 12  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 14 42  1  6
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  1
 22 50  1  0
 23 51  1  6
 24 52  1  0
M  END


  Mrv0541 02241208292D          

 24 26  0  0  0  0            999 V2000
   -2.4959    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -1.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.8648    0.0000 O   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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-14(2)16(21)5-4-15(3,24-14)9(6-16)23-13-12(20)11(19)10(18)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3

> <INCHI_KEY>
KTPRFNBCDRCCJW-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.693901449135446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.6514596873333334

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.070268965277481

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192820090324267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547181327

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.0432

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <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      -4.659   1.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.659  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.327  -1.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.997  -0.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.997   1.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.327   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.327   3.465   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.327  -2.693   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.662   1.928   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.097   0.590   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.608   0.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.068   0.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.943  -0.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.673   1.158   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.660  -0.382   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.984  -1.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.324  -0.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.324   1.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.984   1.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.979  -2.706   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.311  -3.481   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.659  -1.150   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.659   1.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.977   3.481   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5    7   10                                             
CONECT    7    6                                                            
CONECT    8    3                                                            
CONECT    9    5   14                                                       
CONECT   10    6   11                                                       
CONECT   11    3   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   14   18   24                                                  
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₈

Average Mass

348.3887 Da

Monoisotopic Mass

348.17842 Da

IUPAC Name

2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O8/c1-14(2)16(21)5-4-15(3,24-14)9(6-16)23-13-12(20)11(19)10(18)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3

InChI Key

KTPRFNBCDRCCJW-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Foeniculum vulgare	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Bicyclic monoterpenoid
P-menthane monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen compound
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	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.04 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034874

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021526

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

73657190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0239731)

MOL for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0239731 (2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)