NP-MRD: Showing NP-Card for 2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0303759)

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Record Information

Version

2.0

Created at

2022-09-10 18:23:10 UTC

Updated at

2022-09-10 18:23:10 UTC

NP-MRD ID

NP0303759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

L-Citronellol glucoside 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. L-Citronellol glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, L-Citronellol glucoside has been detected, but not quantified in, alcoholic beverages and fruits. 2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Zanthoxylum piperitum. This could make L-citronellol glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -2.5734   -0.3992   -2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.4622   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.6621   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    0.5407   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.5229    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.5564    1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.6774    2.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6772    3.0275    2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.7517    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.3961    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.4554    0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -0.8353    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7980   -1.3063   -0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.5494   -1.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7992   -1.2983   -2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -2.5555   -2.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.2850   -0.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1397    1.0481   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -1.1235    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3267   -0.8836    0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.8319    1.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1749    0.4050    1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.7349   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.0005   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    0.6484   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -1.3270   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -2.4072   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -2.0915   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    1.4261   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    1.2785    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.4579    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.3946    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.3827    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    1.5199    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    3.7540    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.9686    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    3.3679    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    2.4247    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    2.2535    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    0.0216    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.2964    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.5496    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    0.4093   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7618   -3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.4811   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -3.1506   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.5779   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    1.4286   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -2.1867    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -1.2092    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.5924    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.1467    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 21 12  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  7 34  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  1
 14 43  1  6
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  1
 22 52  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END


  Mrv0541 05061304532D          

 22 22  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3

> <INCHI_KEY>
BGAILLKFXBSPRD-UHFFFAOYSA-N

> <FORMULA>
C16H30O6

> <MOLECULAR_WEIGHT>
318.4058

> <EXACT_MASS>
318.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55183332490446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.9812196716666668

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20025664065825

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987294906523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410555862

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
82.8994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8   11                                                       
CONECT    8    7   21                                                       
CONECT    9   12   17                                                       
CONECT   10    1    2    5                                                  
CONECT   11    3    6    7                                                  
CONECT   12    9   13   22                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   21   22                                                  
CONECT   17    9                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21    8   16                                                       
CONECT   22   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₃₀O₆

Average Mass

318.4058 Da

Monoisotopic Mass

318.20424 Da

IUPAC Name

2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C

InChI Identifier

InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3

InChI Key

BGAILLKFXBSPRD-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
Zanthoxylum piperitum	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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monoterpenoid
Monocyclic monoterpenoid
Oxane
Monosaccharide
Fatty acyl
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.7	ALOGPS
logP	0.98	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.9 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029850

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001070

KNApSAcK ID

Not Available

Chemspider ID

13265785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14239337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0303759)

MOL for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0303759 (2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)