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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:56:12 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033223

Secondary Accession Numbers

HMDB33223

Metabolite Identification

Common Name

(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside

Description

(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-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. Based on a literature review a small amount of articles have been published on (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033223
     RDKit          3D
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.1791   -1.4406    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.2222    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    0.5849    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    1.7290   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.5168    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.1732    1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.2662   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    0.2431    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    0.0006   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.0184    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.9486   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    0.4796   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    1.6927   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    2.3338   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -0.1741    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    0.6778    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -1.4434    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -1.5588    2.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.3812    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.3428    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.1213   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.4353   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6822   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.1210   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -2.3649    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -1.5947    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -1.3617    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    0.8976    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.0824   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    2.5452   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.6560    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.1654    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    0.1628    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -0.2255   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    2.3621   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    1.3289   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    3.3029   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587   -0.4329    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    1.4254    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851   -2.3504    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -0.6849    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.6545   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -3.2620    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.1229   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.2131   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.1085   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -0.0602   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.4767   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.3698   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -1.8766    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 24  7  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END


  Mrv0541 02241214542D          

 24 26  0  0  0  0            999 V2000
   -0.4077   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -3.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087    1.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    2.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    3.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    2.3287    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 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
 12 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 23  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 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033223

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O8/c1-15(6-18)8-2-3-16(4-8,14(15)22)7-23-13-12(21)11(20)10(19)9(5-17)24-13/h8-13,17-21H,2-7H2,1H3

> <INCHI_KEY>
VOSKDOKSPQKSPY-UHFFFAOYSA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.3728

> <EXACT_MASS>
346.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28344562835315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.2674580049999995

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193444991824062

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21015993289328

> <JCHEM_PKA_STRONGEST_BASIC>
-2.818600255102658

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
80.50649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033223
     RDKit          3D
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.1791   -1.4406    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.2222    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    0.5849    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    1.7290   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.5168    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.1732    1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.2662   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    0.2431    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    0.0006   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.0184    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.9486   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    0.4796   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    1.6927   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    2.3338   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -0.1741    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    0.6778    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -1.4434    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -1.5588    2.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.3812    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.3428    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.1213   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.4353   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6822   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.1210   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -2.3649    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -1.5947    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -1.3617    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    0.8976    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.0824   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    2.5452   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.6560    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.1654    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    0.1628    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -0.2255   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    2.3621   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    1.3289   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    3.3029   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587   -0.4329    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    1.4254    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851   -2.3504    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -0.6849    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.6545   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -3.2620    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.1229   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.2131   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.1085   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -0.0602   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.4767   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.3698   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -1.8766    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 24  7  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

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      -0.761  -2.558   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.761  -4.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.571  -4.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.901  -4.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.901  -2.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.571  -1.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.571  -0.250   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.764   0.520   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.235  -1.788   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.969  -3.279   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.441  -4.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.301  -5.584   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.213  -6.675   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.764   2.060   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.576   2.815   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.576   4.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.764   5.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.106   4.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.106   2.815   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.436   2.037   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.441   5.120   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.764   6.675   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.911   5.120   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.243   4.347   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   11   12                                             
CONECT    5    4    6    9                                                  
CONECT    6    1    5    7   10                                             
CONECT    7    6    8                                                       
CONECT    8    7   14                                                       
CONECT    9    5                                                            
CONECT   10    3    6                                                       
CONECT   11    4                                                            
CONECT   12    4   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0033223
HETATM    1  C1  UNL     1       4.179  -1.441   1.085  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.918  -0.222   0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.158   0.585   0.159  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.095   1.729  -0.585  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.777   0.517   0.875  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.769   1.173   1.885  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.613   0.266  -0.012  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.310   0.243   0.654  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.682   0.001  -0.289  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.903  -0.018   0.351  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.707   0.949  -0.242  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.921   0.480  -0.670  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.755   1.693  -1.081  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.057   2.334  -2.104  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.647  -0.174   0.488  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.698   0.678   1.574  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.898  -1.443   0.820  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.658  -1.559   2.190  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.524  -1.381   0.151  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.747  -2.343   0.820  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.758   1.121  -1.214  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.891   0.435  -1.977  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.367  -0.682  -1.076  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.968  -1.121  -0.581  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.188  -2.365   0.464  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.397  -1.595   1.854  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.148  -1.362   1.636  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.399   0.898   1.218  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.994  -0.082  -0.131  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.959   2.545  -0.036  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.291  -0.656   1.340  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.120   1.165   1.225  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.768   0.163   1.434  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.885  -0.226  -1.507  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.950   2.362  -0.232  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.707   1.329  -1.507  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.061   3.303  -1.884  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.659  -0.433   0.154  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.037   1.425   1.510  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.385  -2.350   0.437  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.500  -0.685   2.596  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.559  -1.655  -0.906  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.932  -3.262   0.477  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.141   2.123  -0.946  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.849   1.213  -1.831  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.658   1.109  -2.318  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.405  -0.060  -2.854  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.890  -1.477  -1.582  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.361  -1.370  -1.450  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.038  -1.877   0.197  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    5   23
CONECT    3    4   28   29
CONECT    4   30
CONECT    5    6    6    7
CONECT    7    8   21   24
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   19   33
CONECT   11   12
CONECT   12   13   15   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   17   38
CONECT   16   39
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   42
CONECT   20   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48
CONECT   24   49   50
END

HMDB0033223
     RDKit          3D
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.1791   -1.4406    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.2222    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    0.5849    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    1.7290   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.5168    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.1732    1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.2662   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    0.2431    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    0.0006   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.0184    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.9486   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    0.4796   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    1.6927   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    2.3338   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -0.1741    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    0.6778    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -1.4434    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -1.5588    2.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.3812    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.3428    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.1213   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.4353   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6822   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.1210   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -2.3649    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -1.5947    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -1.3617    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    0.8976    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.0824   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    2.5452   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.6560    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.1654    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    0.1628    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -0.2255   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    2.3621   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    1.3289   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    3.3029   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587   -0.4329    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    1.4254    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851   -2.3504    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -0.6849    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.6545   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -3.2620    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.1229   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.2131   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.1085   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -0.0602   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.4767   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.3698   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -1.8766    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 24  7  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₈

Average Molecular Weight

346.3728

Monoisotopic Molecular Weight

346.162767808

IUPAC Name

3-(hydroxymethyl)-3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

Traditional Name

3-(hydroxymethyl)-3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

CAS Registry Number

217960-77-5

SMILES

CC1(CO)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O

InChI Identifier

InChI=1S/C16H26O8/c1-15(6-18)8-2-3-16(4-8,14(15)22)7-23-13-12(21)11(20)10(19)9(5-17)24-13/h8-13,17-21H,2-7H2,1H3

InChI Key

VOSKDOKSPQKSPY-UHFFFAOYSA-N

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
Fenchane monoterpenoid
Norbornane monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167 - 169 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	31.4 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-1.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.51 m³·mol⁻¹	ChemAxon
Polarizability	35.28 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.465	31661259
DarkChem	[M-H]-	175.598	31661259
DeepCCS	[M+H]+	181.883	30932474
DeepCCS	[M-H]-	179.525	30932474
DeepCCS	[M-2H]-	212.507	30932474
DeepCCS	[M+Na]+	188.414	30932474
AllCCS	[M+H]+	181.0	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	181.2	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside	CC1(CO)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O	2762.3	Standard polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside	CC1(CO)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O	2856.5	Standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside	CC1(CO)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O	2908.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TMS,isomer #1	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O)C3O)CCC1C2	2880.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TMS,isomer #2	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC1C2	2888.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TMS,isomer #3	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC1C2	2887.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TMS,isomer #4	CC1(CO)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC1C2	2881.6	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TMS,isomer #5	CC1(CO)C(=O)C2(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC1C2	2878.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #1	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC1C2	2854.1	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #10	CC1(CO)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2859.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #2	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC1C2	2855.9	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #3	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC1C2	2846.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #4	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC1C2	2831.7	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #5	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC1C2	2867.5	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #6	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC1C2	2865.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #7	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC1C2	2852.1	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #8	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC1C2	2844.2	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TMS,isomer #9	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC1C2	2841.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #1	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC1C2	2788.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #10	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2793.6	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #2	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC1C2	2775.0	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #3	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC1C2	2766.2	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #4	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC1C2	2770.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #5	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC1C2	2763.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #6	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2776.0	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #7	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC1C2	2796.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #8	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC1C2	2807.0	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TMS,isomer #9	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2802.8	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TMS,isomer #1	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC1C2	2733.1	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TMS,isomer #2	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC1C2	2752.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TMS,isomer #3	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2731.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TMS,isomer #4	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2724.1	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TMS,isomer #5	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2801.2	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,5TMS,isomer #1	CC1(CO[Si](C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2	2748.6	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O)C3O)CCC1C2	3111.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TBDMS,isomer #2	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC1C2	3100.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TBDMS,isomer #3	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC1C2	3122.0	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TBDMS,isomer #4	CC1(CO)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3114.7	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,1TBDMS,isomer #5	CC1(CO)C(=O)C2(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3108.5	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC1C2	3275.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #10	CC1(CO)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3310.5	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #2	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC1C2	3302.5	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #3	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3288.0	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #4	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3285.6	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #5	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC1C2	3296.9	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #6	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3292.5	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #7	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3281.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #8	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3295.2	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,2TBDMS,isomer #9	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3303.6	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC1C2	3473.5	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #10	CC1(CO)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3505.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #2	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3466.2	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #3	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3458.2	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #4	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3471.8	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #5	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3467.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #6	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3484.9	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #7	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3497.3	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #8	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3497.0	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,3TBDMS,isomer #9	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3501.4	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2	3669.1	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TBDMS,isomer #2	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3681.7	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TBDMS,isomer #3	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3672.8	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TBDMS,isomer #4	CC1(CO[Si](C)(C)C(C)(C)C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3660.6	Semi standard non polar	33892256
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside,4TBDMS,isomer #5	CC1(CO)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2	3706.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05y0-9467000000-8ac002ec713b023b5b2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-01c0-1152049000-bae5c70e5022d36f0dfc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 10V, Positive-QTOF	splash10-00mk-0709000000-9736a90b052edcbc711d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 20V, Positive-QTOF	splash10-014j-2902000000-994d5f32306c90a86fdb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 40V, Positive-QTOF	splash10-014j-5900000000-503d6e45a3cfa3b2abc6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 10V, Negative-QTOF	splash10-0002-1519000000-e050538d4eab51896d93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 20V, Negative-QTOF	splash10-02ka-2913000000-c2880895d6739d1efa71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 40V, Negative-QTOF	splash10-0kfx-9800000000-4f63119b8a9a34a8734d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 10V, Positive-QTOF	splash10-002b-0509000000-2c50834a4beba1cebffd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 20V, Positive-QTOF	splash10-000j-1915000000-5b7d04d032e3d497d909	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 40V, Positive-QTOF	splash10-0002-6912000000-cc649a0f7689c4ee103d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 10V, Negative-QTOF	splash10-0002-0009000000-31c3bbaa507ca31dd63f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 20V, Negative-QTOF	splash10-052b-8429000000-e8c69dbf9120c0391fcc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside 40V, Negative-QTOF	splash10-052f-9210000000-22906c80def48b9ef671	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011237

KNApSAcK ID

Not Available

Chemspider ID

74886393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85241696

PDB ID

Not Available

ChEBI ID

169034

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside (HMDB0033223)

MOL for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

3D MOL for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

3D SDF for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

3D-SDF for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

PDB for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

3D PDB for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

SMILES for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

INCHI for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

Structure for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

3D Structure for HMDB0033223 ((1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra