NP-MRD: Showing NP-Card for 6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0307879)

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Record Information

Version

1.0

Created at

2022-09-11 01:18:51 UTC

Updated at

2022-09-11 01:18:52 UTC

NP-MRD ID

NP0307879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Description

Kanokoside D 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. Kanokoside D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kanokoside D has been detected, but not quantified in, herbs and spices and tea. 6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Valeriana officinalis. It was first documented in 2000 (PMID: 11413487). This could make kanokoside D a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308532D          

 43 46  0  0  0  0            999 V2000
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 26  1  0  0  0  0
 43 17  1  0  0  0  0
 43 25  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308532D          

 43 46  0  0  0  0            999 V2000
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 39  8  1  0  0  0  0
 39 26  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 16  1  0  0  0  0
 42 26  1  0  0  0  0
 43 17  1  0  0  0  0
 43 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3

> <INCHI_KEY>
AKTRFOPOAKDICT-UHFFFAOYSA-N

> <FORMULA>
C27H44O16

> <MOLECULAR_WEIGHT>
624.6287

> <EXACT_MASS>
624.26293536

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
63.438349635511315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-3.9815451260000003

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431579378452827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91001440464051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869166235899079

> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999

> <JCHEM_REFRACTIVITY>
139.93399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <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       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.789  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.122   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.789  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.123  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.123  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.789  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.455  11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.123  16.170   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.456  13.860   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.454  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.456  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.787   9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.789   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.787   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.122  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.455  13.090   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.788   6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   10   17                                                       
CONECT    4   12   14                                                       
CONECT    5   13   28                                                       
CONECT    6   15   29                                                       
CONECT    7   11   38                                                       
CONECT    8   11   39                                                       
CONECT    9   16   40                                                       
CONECT   10    1    2    3                                                  
CONECT   11    7    8   12                                                  
CONECT   12    4   11   18                                                  
CONECT   13    5   14   18                                                  
CONECT   14    4   13   30                                                  
CONECT   15    6   19   41                                                  
CONECT   16    9   20   42                                                  
CONECT   17    3   31   43                                                  
CONECT   18   12   13   25                                                  
CONECT   19   15   21   32                                                  
CONECT   20   16   22   33                                                  
CONECT   21   19   23   34                                                  
CONECT   22   20   24   35                                                  
CONECT   23   21   27   36                                                  
CONECT   24   22   26   37                                                  
CONECT   25   18   38   43                                                  
CONECT   26   24   39   42                                                  
CONECT   27   23   40   41                                                  
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30   14                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38    7   25                                                       
CONECT   39    8   26                                                       
CONECT   40    9   27                                                       
CONECT   41   15   27                                                       
CONECT   42   16   26                                                       
CONECT   43   17   25                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₇H₄₄O₁₆

Average Mass

624.6287 Da

Monoisotopic Mass

624.26294 Da

IUPAC Name

6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Traditional Name

6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12

InChI Identifier

InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3

InChI Key

AKTRFOPOAKDICT-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
Valeriana officinalis	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
Disaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	-1.8	ALOGPS
logP	-4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.93 m³·mol⁻¹	ChemAxon
Polarizability	63.44 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

HMDB0036105

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014948

KNApSAcK ID

C00010647

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

75144768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
LOTUS database [Link]

Showing NP-Card for 6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0307879)

MOL for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D MOL for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D SDF for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D-SDF for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

PDB for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D PDB for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

SMILES for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

INCHI for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

Structure for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D Structure for NP0307879 (6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)