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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:56:05 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033221

Secondary Accession Numbers

HMDB33221

Metabolite Identification

Common Name

(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside

Description

(1R,2S,4R,5S)-2,5-Fenchanediol 2-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 (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside.

Structure

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

HMDB0033221
     RDKit          3D
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.6732   -1.6232    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.4466    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.7996    2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    1.6717    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    2.1066    2.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.7886    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.5724    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    0.6276   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    1.9556   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.2169   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -0.0435    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.0443   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -0.8204   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.8636   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.1141   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3449   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.5345   -3.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.2489   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.8876   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.5202   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -2.5936   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -1.8448    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -3.1408   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.1738    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -1.4155    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -2.3410    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    0.5357    3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.2787    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.5158    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    2.1268    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.0366    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.4031    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.4962    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    1.9020   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    2.7557   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    2.2280   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.2956   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -0.0725   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.0964   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.7481    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.1648   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.4384   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.7304   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    1.9864   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.3078   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.3021   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    0.6768    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -1.3760    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.3640   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.7710    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -3.2643   -1.2221 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  7  2  1  0
 22 13  1  0
 11  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END


  Mrv0541 02241219242D          

 23 25  0  0  0  0            999 V2000
   -2.3632   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -1.7853    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033221

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3

> <INCHI_KEY>
LDPSEQUXUZQNEM-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72833390902427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.9342350983333334

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19249546677445

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209647915114353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.839635013129273

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
79.1661

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033221
     RDKit          3D
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.6732   -1.6232    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.4466    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.7996    2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    1.6717    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    2.1066    2.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.7886    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.5724    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    0.6276   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    1.9556   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.2169   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -0.0435    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.0443   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -0.8204   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.8636   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.1141   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3449   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.5345   -3.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.2489   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.8876   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.5202   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -2.5936   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -1.8448    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -3.1408   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.1738    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -1.4155    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -2.3410    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    0.5357    3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.2787    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.5158    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    2.1268    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.0366    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.4031    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.4962    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    1.9020   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    2.7557   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    2.2280   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.2956   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -0.0725   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.0964   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.7481    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.1648   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.4384   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.7304   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    1.9864   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.3078   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.3021   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    0.6768    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -1.3760    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.3640   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.7710    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -3.2643   -1.2221 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  7  2  1  0
 22 13  1  0
 11  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  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      -4.411  -0.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.411  -1.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.078  -2.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.748  -1.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.748  -0.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.078   0.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.747  -2.413   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.078   2.208   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.412   0.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.748  -3.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.207  -1.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.680  -0.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.129   0.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.899  -0.664   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.438  -0.664   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.206   0.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.438   1.997   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.899   1.997   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.131   3.333   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.209   3.333   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.747   0.669   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.209  -1.997   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.438  -3.333   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10   11                                             
CONECT    5    4    6    9                                                  
CONECT    6    1    5    8   12                                             
CONECT    7    2                                                            
CONECT    8    6                                                            
CONECT    9    5   13                                                       
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    3    6                                                       
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0033221
HETATM    1  C1  UNL     1      -0.673  -1.623   2.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.291  -0.447   1.866  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.298   0.800   2.731  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.304   1.672   1.990  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.289   2.107   2.866  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.955   0.789   0.950  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.809  -0.572   1.649  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.998   0.628  -0.185  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.580   1.956  -0.787  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.537  -0.217  -1.308  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.814  -0.043   0.505  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.263  -1.044  -0.236  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.062  -0.820  -0.590  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.245  -0.864  -1.973  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.370  -0.114  -2.264  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.958   1.345  -2.391  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.029   1.535  -3.393  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.469  -0.249  -1.259  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.544   0.888  -0.470  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.390  -1.520  -0.453  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.973  -2.594  -1.157  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.000  -1.845   0.000  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.685  -3.141  -0.339  1.00  0.00           O  
HETATM   24  H1  UNL     1      -1.447  -2.174   3.076  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.150  -1.416   3.186  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.370  -2.341   1.679  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.705   0.536   3.747  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.310   1.279   2.803  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.760   2.516   1.570  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.176   2.127   2.414  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.968   1.037   0.701  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.066  -1.403   0.999  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.363  -0.496   2.585  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.465   1.902  -1.883  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.319   2.756  -0.584  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.589   2.228  -0.368  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.553  -1.296  -1.086  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.889  -0.073  -2.190  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.563   0.096  -1.514  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.028   0.748   0.653  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.343   0.165  -0.156  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.710  -0.438  -3.283  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.521   1.730  -1.453  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.841   1.986  -2.610  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.453   2.308  -3.268  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.437  -0.302  -1.836  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.987   0.677   0.379  1.00  0.00           H  
HETATM   48  H25 UNL     1       4.022  -1.376   0.449  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.992  -2.364  -2.123  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.892  -1.771   1.118  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.304  -3.264  -1.222  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    7   11
CONECT    3    4   27   28
CONECT    4    5    6   29
CONECT    5   30
CONECT    6    7    8   31
CONECT    7   32   33
CONECT    8    9   10   11
CONECT    9   34   35   36
CONECT   10   37   38   39
CONECT   11   12   40
CONECT   12   13
CONECT   13   14   22   41
CONECT   14   15
CONECT   15   16   18   42
CONECT   16   17   43   44
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50
CONECT   23   51
END

HMDB0033221
     RDKit          3D
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.6732   -1.6232    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.4466    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.7996    2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    1.6717    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    2.1066    2.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.7886    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.5724    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    0.6276   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    1.9556   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.2169   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -0.0435    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.0443   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -0.8204   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.8636   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.1141   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3449   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.5345   -3.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.2489   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.8876   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.5202   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -2.5936   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -1.8448    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -3.1408   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.1738    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -1.4155    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -2.3410    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    0.5357    3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.2787    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.5158    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    2.1268    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.0366    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.4031    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.4962    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    1.9020   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    2.7557   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    2.2280   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.2956   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -0.0725   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.0964   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.7481    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.1648   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.4384   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.7304   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    1.9864   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.3078   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.3021   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    0.6768    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -1.3760    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.3640   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.7710    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -3.2643   -1.2221 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  7  2  1  0
 22 13  1  0
 11  2  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₇

Average Molecular Weight

332.3893

Monoisotopic Molecular Weight

332.18350325

IUPAC Name

2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

217960-83-3

SMILES

CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3

InChI Key

LDPSEQUXUZQNEM-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
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033221)

Source

Endogenous

Endogenous (HMDB: HMDB0033221)

Plant

Plant (HMDB: HMDB0033221)

Animal

Animal (HMDB: HMDB0033221)

Exogenous

Food

Food (HMDB: HMDB0033221)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0033221)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033221)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033221)

Lipid metabolism pathway (HMDB: HMDB0033221)

Cellular process

Cell signaling (HMDB: HMDB0033221)

Biochemical process

Lipid transport (HMDB: HMDB0033221)

Role

Biological role

Energy source (HMDB: HMDB0033221)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033221)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	29.3 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-0.93	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.17 m³·mol⁻¹	ChemAxon
Polarizability	34.73 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]+	175.464	31661259
DarkChem	[M-H]-	174.436	31661259
DeepCCS	[M+H]+	177.953	30932474
DeepCCS	[M-H]-	175.595	30932474
DeepCCS	[M-2H]-	209.224	30932474
DeepCCS	[M+Na]+	184.45	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	177.4	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.4	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.6	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.62 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1351 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	128.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1587.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	382.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	211.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	643.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	291.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1102.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	305.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	105.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside	CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O	2911.0	Standard polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside	CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O	2523.2	Standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside	CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O	2658.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TMS,isomer #1	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O)C1O	2729.1	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TMS,isomer #2	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2716.3	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TMS,isomer #3	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2708.3	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TMS,isomer #4	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2677.0	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TMS,isomer #5	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2684.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #1	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2673.8	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #10	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2655.1	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #2	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2675.2	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #3	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2659.9	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #4	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2645.4	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #5	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2656.3	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #6	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2635.0	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #7	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2634.8	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #8	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2641.2	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TMS,isomer #9	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2635.1	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #1	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2619.4	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #10	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2603.3	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #2	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2610.4	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #3	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2592.4	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #4	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2609.4	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #5	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2620.3	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #6	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2614.2	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #7	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2597.0	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #8	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2598.8	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TMS,isomer #9	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2593.4	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TMS,isomer #1	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2517.1	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TMS,isomer #2	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2532.6	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TMS,isomer #3	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2520.2	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TMS,isomer #4	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2503.6	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TMS,isomer #5	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2530.6	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,5TMS,isomer #1	CC12CC(O[Si](C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2446.8	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TBDMS,isomer #1	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O)C1O	2967.6	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TBDMS,isomer #2	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2945.1	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TBDMS,isomer #3	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2941.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TBDMS,isomer #4	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2912.6	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,1TBDMS,isomer #5	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2922.2	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #1	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3124.6	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #10	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3128.8	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #2	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3138.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #3	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3133.9	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #4	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3127.8	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #5	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3125.3	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #6	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3104.9	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #7	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3107.6	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #8	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3115.9	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,2TBDMS,isomer #9	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3122.4	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #1	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3309.2	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #10	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3311.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #2	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3303.5	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #3	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3299.0	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #4	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3322.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #5	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3330.0	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #6	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3322.2	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #7	CC12CC(O)C(C1)C(C)(C)C2OC1OC(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)C1O	3304.1	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #8	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3302.9	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,3TBDMS,isomer #9	CC12CC(O)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3297.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TBDMS,isomer #1	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(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)C1O	3486.1	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TBDMS,isomer #2	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3493.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TBDMS,isomer #3	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3479.7	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TBDMS,isomer #4	CC12CC(O[Si](C)(C)C(C)(C)C)C(C1)C(C)(C)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3502.8	Semi standard non polar	33892256
(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside,4TBDMS,isomer #5	CC12CC(O)C(C1)C(C)(C)C2OC1OC(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)C1O[Si](C)(C)C(C)(C)C	3503.9	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 - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0o6s-9235000000-80b85867dfe9905504f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1210009000-b5f641fc14aab8817670	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-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 - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-0v59-0905000000-2e8e46a6141f392246bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-0uk9-0900000000-7f5dc57bd6abb5353755	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-0udi-1900000000-79b9e7582f5ed61b6f02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-0fsi-1918000000-ec3f3cc9c525da95ecc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-0uxr-0901000000-d0b86b9634ee691e7d0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-0gbc-4900000000-8fc183ee627b2e273109	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-001i-0009000000-f4dfcd848b7c9cd0e4da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-00lr-5819000000-d271ccd59ec9046594cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-052f-9300000000-ad4e6ca75f888e642148	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-0uyi-0719000000-d100b22d73af8991264b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-001r-2669000000-38d28469242c587bcc79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-055e-9700000000-1046e0744b70b454c3d1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB011235

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85232976

PDB ID

Not Available

ChEBI ID

174507

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 (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside (HMDB0033221)

MOL for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

3D MOL for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

3D SDF for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

3D-SDF for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

PDB for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

3D PDB for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

SMILES for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

INCHI for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

Structure for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

3D Structure for HMDB0033221 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra