NP-MRD: Showing NP-Card for 4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one (NP0243019)

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Record Information

Version

2.0

Created at

2022-09-07 03:28:49 UTC

Updated at

2022-09-07 03:28:49 UTC

NP-MRD ID

NP0243019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one

Description

Nepetaside 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. Nepetaside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Nepetaside has been detected, but not quantified in, herbs and spices and tea. 4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one is found in Nepeta cataria. This could make nepetaside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.6497   -1.5579   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -0.6304   -1.4777 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5832    0.6228   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.6878   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    1.5960    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.6374    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.2878    0.6052 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7444    0.2245    1.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2281    1.5468    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.5548    0.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1315    0.2477   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.0661   -0.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0310   -0.4449   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -0.7064   -1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7427   -1.8840   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394   -2.0073   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    0.4791   -0.7105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5111    0.1128   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    0.9332    0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2793    2.1409    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    1.1940    0.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0979    2.1127   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.3125   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.2424   -0.7667 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0846   -2.2044    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -0.9672   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -2.2381   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.1223   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    0.4123   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.9435   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -0.3749    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -0.3919    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    1.3053    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    2.2790    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.9026    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.3185    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.9142    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -0.9423   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -1.7766    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -2.8482   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923   -2.5443    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    1.2939   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    0.7557   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    0.1792    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    2.0978    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.6688    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    1.6764   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -2.1235    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.7023   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    0.5376   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
 10 23  1  0
 23 24  1  0
 24  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  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  8  1  0
 21 12  1  0
  2 24  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
  8 32  1  1
 10 36  1  1
 23 48  1  0
 23 49  1  0
 24 50  1  6
  7 31  1  1
  3 29  1  0
  3 30  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 37  1  1
 14 38  1  6
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  1
 22 47  1  0
M  END


  Mrv0541 05061310152D          

 24 26  0  0  0  0            999 V2000
    3.2789    2.0625    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
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    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
    2.5645    0.8250    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
    0.0574   -1.7309    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
   -0.7676   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    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
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    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
    3.9934    0.0000    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
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(CC2C1C(=O)OCC2C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3

> <INCHI_KEY>
CUIDBUWFCFYEPL-UHFFFAOYSA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.3728

> <EXACT_MASS>
346.162767808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14612101004255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydrocyclopenta[c]pyran-1-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.0226404123333337

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090334720134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210562078675087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427867586

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
79.857

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3H-cyclopenta[c]pyran-1-one

> <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       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.877  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.107  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.433  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.107  -5.898   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.203  -4.565   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.743  -1.897   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.203   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.877  -1.897   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8    9                                                       
CONECT    4   10   17                                                       
CONECT    5    6   22                                                       
CONECT    6    1    5    8                                                  
CONECT    7    2    9   11                                                  
CONECT    8    3    6   11                                                  
CONECT    9    3    7   23                                                  
CONECT   10    4   12   24                                                  
CONECT   11    7    8   15                                                  
CONECT   12   10   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   16   20                                                  
CONECT   15   11   21   22                                                  
CONECT   16   14   23   24                                                  
CONECT   17    4                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    5   15                                                       
CONECT   23    9   16                                                       
CONECT   24   10   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
(-)-Nepetaside	HMDB

Chemical Formula

C₁₆H₂₆O₈

Average Mass

346.3728 Da

Monoisotopic Mass

346.16277 Da

IUPAC Name

4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydrocyclopenta[c]pyran-1-one

Traditional Name

4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3H-cyclopenta[c]pyran-1-one

CAS Registry Number

Not Available

SMILES

CC1C(CC2C1C(=O)OCC2C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3

InChI Key

CUIDBUWFCFYEPL-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
Nepeta cataria	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
Terpene lactone
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Delta valerolactone
Delta_valerolactone
Monosaccharide
Oxane
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	ALOGPS
logP	-1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.86 m³·mol⁻¹	ChemAxon
Polarizability	35.15 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

HMDB0038149

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017377

KNApSAcK ID

C00010642

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

14020067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one (NP0243019)

MOL for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

3D MOL for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

3D SDF for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

3D-SDF for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

PDB for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

3D PDB for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

SMILES for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

INCHI for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

Structure for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)

3D Structure for NP0243019 (4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-3h-cyclopenta[c]pyran-1-one)