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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:55:58 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033219

Secondary Accession Numbers

HMDB33219

Metabolite Identification

Common Name

(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside

Description

(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 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 significant number of articles have been published on (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside.

Structure

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

HMDB0033219
     RDKit          3D
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.8563   -2.3500    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.1210   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.5548   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -0.4838    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.4762   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.1070   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.5332   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    1.1553    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    2.2689    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.5016    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.1977    2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.0606    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.0961   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.1345   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.0483   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.9401    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    2.3154    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    2.8521   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.0292   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.3753   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.3687   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -1.7872    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.2187   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -2.4522   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -2.3771    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -3.2913    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -2.4020    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.8162   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.4438   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.7694   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -1.1767    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    0.0574   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    0.7070    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    2.5404   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.5726   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    3.1943    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    2.0898    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    2.4472    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.2062    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.2842    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -0.3363    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.3926    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.5589    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    2.3375    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.9743    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    2.5239   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.1610    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.4003   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -2.1250   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -2.7646    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.9039   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -3.0447   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  2  1  0
 23 14  1  0
 10  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
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 17 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
 24 52  1  0
M  END


  Mrv0541 02241215022D          

 24 26  0  0  0  0            999 V2000
   -2.4500   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -1.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    0.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.6861    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  8  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  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 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>
HMDB0033219

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-15(2)8-6(18)4-16(3,12(8)22)14(15)24-13-11(21)10(20)9(19)7(5-17)23-13/h6-14,17-22H,4-5H2,1-3H3

> <INCHI_KEY>
QSWGTHMJOKIYMV-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6258404107677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5,7-dihydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.1234894383333325

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.162424522790428

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206015103845534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8773127127945477

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
80.58279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5,7-dihydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033219
     RDKit          3D
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.8563   -2.3500    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.1210   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.5548   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -0.4838    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.4762   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.1070   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.5332   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    1.1553    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    2.2689    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.5016    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.1977    2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.0606    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.0961   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.1345   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.0483   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.9401    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    2.3154    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    2.8521   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.0292   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.3753   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.3687   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -1.7872    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.2187   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -2.4522   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6406   -2.4020    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.8162   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.4438   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.7694   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3160    2.3375    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.9743    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    2.5239   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.1610    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.4003   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -2.1250   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -2.7646    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.9039   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -3.0447   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  2  1  0
 23 14  1  0
 10  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
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  9 36  1  0
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 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  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      -4.573  -1.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.573  -3.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.241  -3.955   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.912  -3.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.912  -1.645   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.241  -0.878   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.578  -0.878   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.908  -3.955   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.241   0.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.578  -3.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.423  -2.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.851  -2.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.811  -2.335   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.757  -0.108   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.246  -0.505   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.334   0.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.931   2.074   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.437   2.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.346   1.371   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.145   1.761   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.034   3.955   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.017   3.164   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.822   0.190   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.908   1.281   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10   11                                             
CONECT    5    4    6    7                                                  
CONECT    6    1    5    9   12                                             
CONECT    7    5   14                                                       
CONECT    8    2                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    3    6   13                                                  
CONECT   13   12                                                            
CONECT   14    7   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    HMDB0033219
HETATM    1  C1  UNL     1      -1.856  -2.350   0.691  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.016  -1.121  -0.154  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.940  -1.555  -1.608  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.372  -0.484   0.141  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.746   0.476  -0.940  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.937   1.107  -0.555  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.636   1.533  -0.821  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.832   1.155   0.397  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.176   2.269   1.093  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.942   0.502   1.244  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.426  -0.198   2.306  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.977  -0.061   0.159  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.040   0.096  -0.826  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.212  -0.135  -0.313  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.967   1.048  -0.470  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.001   0.940   0.462  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.579   2.315   0.665  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.085   2.852  -0.514  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.008  -0.029  -0.110  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.412   0.375  -1.367  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.308  -1.369  -0.248  1.00  0.00           C  
HETATM   22  O7  UNL     1       3.019  -1.787   1.071  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.978  -1.219  -0.995  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.347  -2.452  -0.958  1.00  0.00           O  
HETATM   25  H1  UNL     1      -0.886  -2.377   1.192  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.918  -3.291   0.078  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.641  -2.402   1.495  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.991  -1.816  -1.897  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.310  -2.444  -1.665  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.556  -0.769  -2.262  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.128  -1.177   0.461  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.797   0.057  -1.943  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.316   0.707   0.276  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.058   2.540  -0.650  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.023   1.573  -1.742  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.757   3.194   0.934  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.096   2.090   2.181  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.168   2.447   0.681  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.733   1.206   1.492  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.777   0.284   2.848  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.535  -0.336   1.148  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.155  -0.393   0.781  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.656   0.559   1.427  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.316   2.338   1.499  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.740   2.974   0.986  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.011   2.524  -0.646  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.844  -0.161   0.583  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.873  -0.400  -1.785  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.946  -2.125  -0.736  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.043  -2.765   1.092  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.232  -0.904  -2.009  1.00  0.00           H  
HETATM   52  H28 UNL     1       1.854  -3.045  -1.596  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   12
CONECT    3   28   29   30
CONECT    4    5   10   31
CONECT    5    6    7   32
CONECT    6   33
CONECT    7    8   34   35
CONECT    8    9   10   12
CONECT    9   36   37   38
CONECT   10   11   39
CONECT   11   40
CONECT   12   13   41
CONECT   13   14
CONECT   14   15   23   42
CONECT   15   16
CONECT   16   17   19   43
CONECT   17   18   44   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   51
CONECT   24   52
END

HMDB0033219
     RDKit          3D
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.8563   -2.3500    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.1210   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.5548   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -0.4838    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.4762   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.1070   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.5332   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    1.1553    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    2.2689    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.5016    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.1977    2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.0606    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.0961   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.1345   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.0483   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.9401    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    2.3154    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    2.8521   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.0292   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.3753   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.3687   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -1.7872    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.2187   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -2.4522   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -2.3771    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -3.2913    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -2.4020    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.8162   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.4438   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.7694   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -1.1767    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    0.0574   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    0.7070    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    2.5404   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.5726   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    3.1943    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    2.0898    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    2.4472    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.2062    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.2842    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -0.3363    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.3926    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.5589    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    2.3375    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.9743    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    2.5239   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.1610    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.4003   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -2.1250   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -2.7646    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.9039   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -3.0447   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  2  1  0
 23 14  1  0
 10  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 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
 24 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₈

Average Molecular Weight

348.3887

Monoisotopic Molecular Weight

348.178417872

IUPAC Name

2-({5,7-dihydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({5,7-dihydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

217960-85-5

SMILES

CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O8/c1-15(2)8-6(18)4-16(3,12(8)22)14(15)24-13-11(21)10(20)9(19)7(5-17)23-13/h6-14,17-22H,4-5H2,1-3H3

InChI Key

QSWGTHMJOKIYMV-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

Cell membrane (HMDB: HMDB0033219)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033219)

Source

Endogenous

Endogenous (HMDB: HMDB0033219)

Plant

Plant (HMDB: HMDB0033219)

Animal

Animal (HMDB: HMDB0033219)

Exogenous

Food

Food (HMDB: HMDB0033219)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033219)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033219)

Cellular process

Cell signaling (HMDB: HMDB0033219)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033219)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033219)

Nutrient

Nutrient (HMDB: HMDB0033219)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033219)

Emulsifier (HMDB: HMDB0033219)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 - 213 °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	50.5 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.58 m³·mol⁻¹	ChemAxon
Polarizability	35.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	180.048	31661259
DarkChem	[M-H]-	174.492	31661259
DeepCCS	[M+H]+	180.202	30932474
DeepCCS	[M-H]-	177.844	30932474
DeepCCS	[M-2H]-	211.902	30932474
DeepCCS	[M+Na]+	187.129	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O	3351.4	Standard polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O	2699.8	Standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O	2872.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O	2895.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TMS,isomer #2	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	2870.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TMS,isomer #3	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2882.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TMS,isomer #4	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2891.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TMS,isomer #5	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2857.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TMS,isomer #6	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2857.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	2790.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #10	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2807.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #11	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2780.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #12	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2781.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #13	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2794.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #14	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2783.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #15	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2799.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #2	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2807.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #3	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2807.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #4	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2774.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #5	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2774.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #6	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2802.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #7	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2795.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #8	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2757.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TMS,isomer #9	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2766.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2691.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #10	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2705.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #11	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2694.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #12	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2662.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #13	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2682.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #14	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2682.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #15	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2689.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #16	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2688.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #17	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2723.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #18	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2717.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #19	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2717.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #2	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2711.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #20	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2731.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #3	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2683.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #4	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2688.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #5	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2712.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #6	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2682.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #7	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2688.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #8	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2699.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TMS,isomer #9	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2700.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2620.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #10	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2599.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #11	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2582.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #12	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2602.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #13	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2583.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #14	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2584.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #15	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2643.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #2	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2582.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #3	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2606.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #4	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2595.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #5	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2614.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #6	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2580.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #7	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2598.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #8	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2615.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TMS,isomer #9	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2600.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,5TMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2534.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,5TMS,isomer #2	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2546.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,5TMS,isomer #3	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2525.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,5TMS,isomer #4	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2483.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,5TMS,isomer #5	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2550.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,5TMS,isomer #6	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2531.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,6TMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C)CC(C)(C2O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2477.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TBDMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O	3133.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TBDMS,isomer #2	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3106.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TBDMS,isomer #3	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3122.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TBDMS,isomer #4	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3132.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TBDMS,isomer #5	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3102.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,1TBDMS,isomer #6	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3105.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3264.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #10	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3305.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #11	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3283.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #12	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3279.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #13	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3295.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #14	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3295.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #15	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3303.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #2	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3283.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #3	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3288.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #4	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3266.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #5	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3268.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #6	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3267.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #7	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3271.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #8	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3243.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,2TBDMS,isomer #9	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3250.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3383.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #10	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3427.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #11	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3404.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #12	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3394.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #13	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3379.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #14	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3410.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #15	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3408.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #16	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3412.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #17	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(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	3466.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #18	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(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	3457.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #19	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(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	3461.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #2	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3419.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #20	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(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	3481.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #3	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3419.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #4	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3395.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #5	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3425.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #6	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3412.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #7	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3399.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #8	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3426.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,isomer #9	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3426.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #1	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3545.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #10	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(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	3573.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #11	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(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	3565.2	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #12	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(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	3555.0	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #13	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(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	3555.4	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #14	CC1(C)C2C(O)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(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	3559.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #15	CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(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	3617.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #2	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3553.3	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #3	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3522.7	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #4	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3573.9	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #5	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3571.6	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #6	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3567.1	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #7	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(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	3576.8	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #8	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(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	3566.5	Semi standard non polar	33892256
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,4TBDMS,isomer #9	CC1(C)C2C(O[Si](C)(C)C(C)(C)C)CC(C)(C2O)C1OC1OC(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	3567.1	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,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-9438000000-401dfe41e2ee793b9f21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2241049000-4963cef0f1bb71ff387b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS (TBDMS_3_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS (TBDMS_4_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS (TBDMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside GC-MS ("(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside,3TBDMS,#16" TMS) - 70eV, Positive	Not Available	2021-10-14	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,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-02u9-0907000000-905ab687230f8b8e48eb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-014i-0901000000-1fdc9578fbec49feedac	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-014i-1900000000-3cf6af0fe000bbdc8dcd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-00kb-1819000000-4495a4b2a52b2809b19a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-014r-0901000000-82711ed4bdba2e9147f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-02tl-2900000000-9c9c18a8a168576def3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-02u1-0309000000-48de667c7aaa66a4ca26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-0002-1319000000-bee7f44c4c6af70020b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-0005-9300000000-02a18a8af8d7f4ffb2b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-0002-0009000000-bf1269e7a37b272e50dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-0002-5319000000-ee64af6543e2d803d551	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-052f-9502000000-ea699e0631497796fbd9	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

FDB011233

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

131751393

PDB ID

Not Available

ChEBI ID

175425

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,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside (HMDB0033219)

MOL for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

3D MOL for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

3D SDF for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

3D-SDF for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

PDB for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

3D PDB for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

SMILES for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

INCHI for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

Structure for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

3D Structure for HMDB0033219 ((1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra