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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:56:08 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039469

Secondary Accession Numbers

HMDB39469

Metabolite Identification

Common Name

(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside

Description

(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside.

Structure

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

HMDB0039469
     RDKit          3D
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.1777   -0.9784    3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.2801    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -2.4547    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -2.1117    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.4644    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.2577    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.2459   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.2026   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.2502   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    1.6155   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -0.3107   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.7128    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.7660    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    1.9090   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.8313   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.8999   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.8178   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    0.6571    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -0.4708   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.3277    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.9881    1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.5217    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.5471    2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.2592    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.5557    4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.1181    3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -2.9673    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -3.1537    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -2.6217    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.3052    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3642    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    0.1298    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.3166   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.3011   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.4255   -3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.1350   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.5736   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.9340   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -0.9236   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.0923   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    2.7615   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.2089   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.9304   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.2686   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    0.9600    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.3016   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.9682    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -1.6057    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.4066    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.4097    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -2.1335   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.6102    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
 11 24  1  0
 24  5  1  0
 22 13  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
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
M  END

  Mrv0541 05061311102D          

 24 25  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039469

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-8(6-17)9-3-4-16(2,22)11(5-9)24-15-14(21)13(20)12(19)10(7-18)23-15/h9-15,17-22H,1,3-7H2,2H3

> <INCHI_KEY>
DDQFHDNWZKJNLC-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.984206910473866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.8942792313333334

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.148860385287687

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204186821564202

> <JCHEM_PKA_STRONGEST_BASIC>
-1.971200206337448

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
82.9389

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039469
     RDKit          3D
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.1777   -0.9784    3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.2801    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -2.4547    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -2.1117    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.4644    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.2577    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.2459   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.2026   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.2502   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    1.6155   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -0.3107   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.7128    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.7660    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    1.9090   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.8313   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.8999   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.8178   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    0.6571    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -0.4708   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.3277    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.9881    1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.5217    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.5471    2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.2592    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.5557    4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.1181    3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -2.9673    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -3.1537    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -2.6217    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.3052    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3642    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    0.1298    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.3166   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.3011   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.4255   -3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.1350   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.5736   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.9340   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -0.9236   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.0923   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    2.7615   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.2089   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.9304   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.2686   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    0.9600    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.3016   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.9682    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -1.6057    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.4066    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.4097    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -2.1335   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.6102    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
 11 24  1  0
 24  5  1  0
 22 13  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
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011   8.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.991   8.110   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   16                                                            
CONECT    3    4    9                                                       
CONECT    4    3   16                                                       
CONECT    5    9   11                                                       
CONECT    6    8   17                                                       
CONECT    7   10   18                                                       
CONECT    8    1    6    9                                                  
CONECT    9    3    5    8                                                  
CONECT   10    7   12   23                                                  
CONECT   11    5   16   24                                                  
CONECT   12   10   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   23   24                                                  
CONECT   16    2    4   11   22                                             
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   10   15                                                       
CONECT   24   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039469
HETATM    1  C1  UNL     1       3.178  -0.978   3.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.126  -1.280   2.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.873  -2.455   1.575  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.809  -2.112   0.626  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.327  -0.464   1.154  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.227   0.258   0.202  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.908  -0.246  -1.190  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.486   0.203  -1.491  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.175  -0.250  -2.898  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.525   1.616  -1.429  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.507  -0.311  -0.477  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.001   0.713   0.301  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.377   0.766   0.341  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.909   1.909  -0.194  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.247   1.831  -0.462  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.563   1.900  -1.940  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.916   1.818  -2.162  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.947   0.657   0.137  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.994  -0.471  -0.665  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.450   0.328   1.533  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.815  -0.988   1.871  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.962   0.522   1.694  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.735   1.547   2.592  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.244  -1.259   0.447  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.749  -1.556   4.082  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.644  -0.118   3.780  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.344  -2.967   2.448  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.144  -3.154   1.107  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.641  -2.622   0.669  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.765   0.305   1.749  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.990   1.364   0.174  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.304   0.130   0.375  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.048  -1.317  -1.325  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.566   0.301  -1.893  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.101  -0.425  -3.494  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.495  -1.135  -2.907  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.609   0.574  -3.420  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.714   1.934  -1.005  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.291  -0.924  -0.948  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.722  -0.092  -0.309  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.715   2.762  -0.020  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.949   1.209  -2.548  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.248   2.930  -2.280  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.180   1.269  -2.943  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.029   0.960   0.279  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.948  -0.302  -1.617  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.997   0.968   2.286  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.045  -1.606   1.837  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.548  -0.407   2.171  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.100   2.410   2.338  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.644  -2.134  -0.086  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.543  -1.610   1.247  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3    5
CONECT    3    4   27   28
CONECT    4   29
CONECT    5    6   24   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   10   11
CONECT    9   35   36   37
CONECT   10   38
CONECT   11   12   24   39
CONECT   12   13
CONECT   13   14   22   40
CONECT   14   15
CONECT   15   16   18   41
CONECT   16   17   42   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   49
CONECT   23   50
CONECT   24   51   52
END

HMDB0039469
     RDKit          3D
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.1777   -0.9784    3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.2801    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -2.4547    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -2.1117    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.4644    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.2577    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.2459   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.2026   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.2502   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    1.6155   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -0.3107   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.7128    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.7660    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    1.9090   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.8313   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.8999   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.8178   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    0.6571    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -0.4708   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.3277    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.9881    1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.5217    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.5471    2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.2592    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.5557    4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.1181    3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -2.9673    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -3.1537    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -2.6217    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.3052    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3642    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    0.1298    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.3166   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.3011   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.4255   -3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.1350   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.5736   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.9340   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -0.9236   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.0923   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    2.7615   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.2089   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.9304   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.2686   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    0.9600    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.3016   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.9682    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -1.6057    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.4066    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.4097    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -2.1335   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.6102    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
 11 24  1  0
 24  5  1  0
 22 13  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
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 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-{[2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

378254-11-6

SMILES

CC1(O)CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO

InChI Identifier

InChI=1S/C16H28O8/c1-8(6-17)9-3-4-16(2,22)11(5-9)24-15-14(21)13(20)12(19)10(7-18)23-15/h9-15,17-22H,1,3-7H2,2H3

InChI Key

DDQFHDNWZKJNLC-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
P-menthane monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cyclohexanol
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039469)

Source

Endogenous

Endogenous (HMDB: HMDB0039469)

Plant

Plant (HMDB: HMDB0039469)

Animal

Animal (HMDB: HMDB0039469)

Exogenous

Food

Food (HMDB: HMDB0039469)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0039469)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039469)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039469)

Lipid metabolism pathway (HMDB: HMDB0039469)

Cellular process

Cell signaling (HMDB: HMDB0039469)

Biochemical process

Lipid transport (HMDB: HMDB0039469)

Role

Biological role

Energy source (HMDB: HMDB0039469)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039469)

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	26.9 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2	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	5	ChemAxon
Refractivity	82.94 m³·mol⁻¹	ChemAxon
Polarizability	35.98 Å³	ChemAxon
Number of Rings	2	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]+	181.216	31661259
DarkChem	[M-H]-	174.812	31661259
DeepCCS	[M+H]+	178.809	30932474
DeepCCS	[M-H]-	176.451	30932474
DeepCCS	[M-2H]-	209.68	30932474
DeepCCS	[M+Na]+	185.061	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	181.9	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside	CC1(O)CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO	2963.5	Standard polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside	CC1(O)CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO	2903.0	Standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside	CC1(O)CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO	2874.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TMS,isomer #1	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)C1	2893.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TMS,isomer #2	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2847.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TMS,isomer #3	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2833.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TMS,isomer #4	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2804.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TMS,isomer #5	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2815.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TMS,isomer #6	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1	2851.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #1	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)C1	2837.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #10	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2810.3	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #11	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2796.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #12	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2785.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #13	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2771.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #14	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2803.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #15	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2793.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #2	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2850.3	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #3	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2844.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #4	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2801.3	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #5	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2825.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #6	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2799.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #7	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2822.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #8	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2788.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TMS,isomer #9	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2813.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #1	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2777.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #10	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2778.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #11	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2745.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #12	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2715.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #13	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2738.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #14	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2773.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #15	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2770.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #16	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2765.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #17	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2732.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #18	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2751.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #19	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2791.8	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #2	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2786.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #20	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2727.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #3	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2751.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #4	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2755.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #5	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2791.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #6	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2764.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #7	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2781.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #8	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2776.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TMS,isomer #9	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2781.8	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #1	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2746.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #10	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2740.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #11	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2710.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #12	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2706.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #13	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2684.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #14	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2754.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #15	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2686.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #2	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2710.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #3	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2715.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #4	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2712.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #5	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2727.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #6	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2689.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #7	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2735.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #8	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2723.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TMS,isomer #9	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2712.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,5TMS,isomer #1	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2684.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,5TMS,isomer #2	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2684.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,5TMS,isomer #3	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2657.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,5TMS,isomer #4	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2643.8	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,5TMS,isomer #5	C=C(CO)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2676.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,5TMS,isomer #6	C=C(CO[Si](C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2652.3	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,6TMS,isomer #1	C=C(CO[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2650.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TBDMS,isomer #1	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)C1	3148.3	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TBDMS,isomer #2	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3086.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TBDMS,isomer #3	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3101.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TBDMS,isomer #4	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3078.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TBDMS,isomer #5	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3084.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,1TBDMS,isomer #6	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1	3093.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #1	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)C1	3321.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #10	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3286.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #11	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3264.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #12	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3260.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #13	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3261.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #14	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3271.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #15	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3253.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #2	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3322.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #3	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3328.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #4	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3299.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #5	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3306.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #6	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3270.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #7	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3286.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #8	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3260.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,2TBDMS,isomer #9	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3260.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #1	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3480.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #10	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3485.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #11	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3445.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #12	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3426.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #13	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3419.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #14	C=C(CO)C1CCC(C)(O)C(OC2OC(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)C2O)C1	3455.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #15	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3448.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #16	C=C(CO)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3450.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #17	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3436.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #18	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3433.8	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #19	C=C(CO)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3451.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #2	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3492.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #20	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3433.3	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #3	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3465.6	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #4	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3465.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #5	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3504.0	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #6	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3472.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #7	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3474.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #8	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3487.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,3TBDMS,isomer #9	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3483.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #1	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3650.8	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #10	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3655.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #11	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(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)C2O)C1	3621.1	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #12	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3617.4	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #13	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3612.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #14	C=C(CO)C1CCC(C)(O)C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C1	3635.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #15	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3599.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #2	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3638.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #3	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3623.2	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #4	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3625.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #5	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3620.5	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #6	C=C(CO[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3618.8	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #7	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(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)C2O)C1	3661.7	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #8	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3652.9	Semi standard non polar	33892256
(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,isomer #9	C=C(CO)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3652.3	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)-p-Menth-8-ene-1,2,10-triol 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o1-9414000000-53ed3e81d208bfc0bfbd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2522039000-b680f2ee17c4bda2a451	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-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)-p-Menth-8-ene-1,2,10-triol 2-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)-p-Menth-8-ene-1,2,10-triol 2-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)-p-Menth-8-ene-1,2,10-triol 2-glucoside GC-MS ("(1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside,4TBDMS,#13" 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)-p-Menth-8-ene-1,2,10-triol 2-glucoside 10V, Positive-QTOF	splash10-00m1-0907000000-36f455d3aa8f113b1480	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 20V, Positive-QTOF	splash10-014i-1901000000-bdaaaf3feca3a52ad457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 40V, Positive-QTOF	splash10-014i-4900000000-a64a780f110d1d66f756	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 10V, Negative-QTOF	splash10-00mt-1719000000-67f5387489cc86b57180	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 20V, Negative-QTOF	splash10-014r-0911000000-14ec539505bdb8c52ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 40V, Negative-QTOF	splash10-05n0-3900000000-b36f3a81eb655ff89fe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 10V, Positive-QTOF	splash10-014j-0906000000-b9159df2314789400642	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 20V, Positive-QTOF	splash10-0gc0-1912000000-d97f7bf3c26956c13cbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 40V, Positive-QTOF	splash10-00mp-9840000000-41f1a836ccb246175496	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 10V, Negative-QTOF	splash10-002b-0209000000-2955f6aa76965aea2fc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 20V, Negative-QTOF	splash10-00kb-5956000000-d4a55765b7c1381c87b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 40V, Negative-QTOF	splash10-066r-6910000000-074bbf4e57bb000ec5dc	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB019073

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

73809752

PDB ID

Not Available

ChEBI ID

168265

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)-p-Menth-8-ene-1,2,10-triol 2-glucoside (HMDB0039469)

MOL for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

3D MOL for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

3D SDF for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

3D-SDF for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

PDB for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

3D PDB for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

SMILES for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

INCHI for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

Structure for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

3D Structure for HMDB0039469 ((1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra