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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:47 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031676

Secondary Accession Numbers

HMDB31676

Metabolite Identification

Common Name

5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside

Description

5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside has been detected, but not quantified in, several different foods, such as black tea, herbal tea, herbs and spices, red tea, and teas (Camellia sinensis). This could make 5a,6a-epoxy-7E-megastigmene-3a,9E-diol 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside.

Structure

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


  Mrv0541 02241208062D          

 27 29  0  0  0  0            999 V2000
   -0.1643   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0031676
     RDKit          3D
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside
 59 61  0  0  0  0  0  0  0  0999 V2000
    6.4886   -0.1530    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -0.2306   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -1.5090   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    0.2808   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.4693   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.0189   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.4511   -1.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.8098   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.9582   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.8709   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.4663   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.2593   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.7987   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.1726   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -0.9741   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -1.7163   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -2.4936   -1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.1617    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.0911    2.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    1.2450    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381    1.2519   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    1.8277    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    2.2904    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.2879    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.6781    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    1.8415    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.2988    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -1.0248    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.0411    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    0.7459    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    0.4454   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -2.1644   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    1.3047   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.4993   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.2741   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.6856   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.8470   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.2637   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.5736   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    1.0314   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2893   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.6979    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -2.3695    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -0.9831   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -2.0822   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -0.6215    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9722    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.8658    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198    2.0738   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    2.7209   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    2.2324    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    1.5116    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    2.3110   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    2.4835    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    2.4215    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.4962    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.1022    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.1654    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -1.3547    1.3314 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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 25  1  0
 25 26  1  0
 25 27  1  0
  8  6  1  0
 22 13  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END


  Mrv0541 02241208062D          

 27 29  0  0  0  0            999 V2000
   -0.1643   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031676

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
SMBCGBWABYMHIN-AATRIKPKSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.4526

> <EXACT_MASS>
388.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.402354424381514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.661847006

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196998010962417

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210218954387326

> <JCHEM_PKA_STRONGEST_BASIC>
-2.66840560418475

> <JCHEM_POLAR_SURFACE_AREA>
132.14000000000001

> <JCHEM_REFRACTIVITY>
95.59329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031676
     RDKit          3D
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside
 59 61  0  0  0  0  0  0  0  0999 V2000
    6.4886   -0.1530    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -0.2306   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -1.5090   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    0.2808   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.4693   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.0189   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.4511   -1.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.8098   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.9582   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.8709   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.4663   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.2593   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.7987   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.1726   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -0.9741   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -1.7163   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -2.4936   -1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.1617    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.0911    2.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    1.2450    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381    1.2519   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    1.8277    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    2.2904    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.2879    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.6781    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    1.8415    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.2988    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -1.0248    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.0411    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    0.7459    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    0.4454   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -2.1644   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    1.3047   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.4993   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.2741   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.6856   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.8470   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.2637   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.5736   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    1.0314   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2893   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.6979    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -2.3695    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -0.9831   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -2.0822   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -0.6215    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9722    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.8658    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198    2.0738   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    2.7209   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    2.2324    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    1.5116    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    2.3110   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    2.4835    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    2.4215    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.4962    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.1022    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.1654    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -1.3547    1.3314 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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 25  1  0
 25 26  1  0
 25 27  1  0
  8  6  1  0
 22 13  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.307  -0.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.307  -1.616   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.641  -2.385   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.025  -2.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.360  -1.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.130  -2.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.037   1.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.025   0.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.016   1.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.670   3.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.440   2.591   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.979   2.591   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.670   1.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.130   1.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.360  -0.076   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.692  -0.846   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.976  -1.616   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.976  -0.076   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.310   0.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.645  -0.076   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.645  -1.616   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.310  -2.385   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.310  -3.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.979  -2.385   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.979   0.694   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.310   2.234   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.645   3.004   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   17                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   15   16                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    1    7    9   15                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15    5    8   14   16                                             
CONECT   16    5   15                                                       
CONECT   17    3   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0031676
HETATM    1  C1  UNL     1       6.489  -0.153   0.995  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.112  -0.231  -0.480  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.288  -1.509  -0.969  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.731   0.281  -0.699  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.653  -0.469  -0.498  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.264   0.019  -0.710  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.871   0.451  -1.957  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.380  -0.810  -1.499  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.896  -1.958  -2.318  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.030  -0.871  -0.998  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.576   0.466  -0.620  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.842   0.259  -0.036  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.861   0.799  -0.800  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.756  -0.173  -1.216  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.192  -0.974  -0.157  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.436  -1.716  -0.663  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.066  -2.494  -1.783  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.629  -0.162   1.036  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.642  -0.091   2.017  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.918   1.245   0.564  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.938   1.252  -0.391  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.644   1.828   0.004  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.890   2.290   1.078  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.313   1.288   0.238  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.662   0.678   0.504  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.548   1.842   0.972  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.628  -0.299   1.674  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.065  -1.025   1.532  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.569  -0.041   1.088  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.965   0.746   1.413  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.804   0.445  -1.020  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.578  -2.164  -0.309  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.558   1.305  -1.036  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.830  -1.499  -0.159  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.082  -2.274  -2.999  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.801  -1.686  -2.874  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.158  -2.847  -1.682  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.660  -1.264  -1.849  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.179  -1.574  -0.169  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.767   1.031  -1.575  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.473   1.289  -1.725  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.404  -1.698   0.089  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.853  -2.370   0.109  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.180  -0.983  -1.032  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.363  -2.082  -2.626  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.525  -0.621   1.514  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.525  -0.972   2.483  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.190   1.866   1.448  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.920   2.074  -0.933  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.885   2.721  -0.636  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.373   2.232   1.937  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.134   1.512   1.249  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.487   2.311  -0.205  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.735   2.483   0.091  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.942   2.422   1.687  1.00  0.00           H  
HETATM   56  H29 UNL     1       3.449   1.496   1.481  1.00  0.00           H  
HETATM   57  H30 UNL     1       0.769  -0.102   2.341  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.541  -0.165   2.325  1.00  0.00           H  
HETATM   59  H32 UNL     1       1.681  -1.355   1.331  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    8   25
CONECT    7    8
CONECT    8    9   10
CONECT    9   35   36   37
CONECT   10   11   38   39
CONECT   11   12   24   40
CONECT   12   13
CONECT   13   14   22   41
CONECT   14   15
CONECT   15   16   18   42
CONECT   16   17   43   44
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50
CONECT   23   51
CONECT   24   25   52   53
CONECT   25   26   27
CONECT   26   54   55   56
CONECT   27   57   58   59
END

HMDB0031676
     RDKit          3D
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside
 59 61  0  0  0  0  0  0  0  0999 V2000
    6.4886   -0.1530    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -0.2306   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -1.5090   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    0.2808   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.4693   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.0189   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.4511   -1.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.8098   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.9582   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.8709   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.4663   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.2593   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.7987   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.1726   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -0.9741   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -1.7163   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -2.4936   -1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.1617    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.0911    2.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    1.2450    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381    1.2519   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    1.8277    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    2.2904    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.2879    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.6781    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    1.8415    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.2988    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -1.0248    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.0411    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    0.7459    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    0.4454   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -2.1644   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    1.3047   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.4993   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.2741   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.6856   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.8470   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.2637   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.5736   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    1.0314   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2893   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.6979    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -2.3695    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -0.9831   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -2.0822   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -0.6215    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9722    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.8658    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198    2.0738   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    2.7209   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    2.2324    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    1.5116    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    2.3110   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    2.4835    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    2.4215    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.4962    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.1022    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.1654    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -1.3547    1.3314 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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 25  1  0
 25 26  1  0
 25 27  1  0
  8  6  1  0
 22 13  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Corchoionoside a	HMDB
Corchoionoside a	HMDB
3-O-beta-D-Glucopyranosyl-5,6-epoxy-9-hydroxyionol	MeSH

Chemical Formula

C₁₉H₃₂O₈

Average Molecular Weight

388.4526

Monoisotopic Molecular Weight

388.209718

IUPAC Name

2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

189351-14-2

SMILES

CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+

InChI Key

SMBCGBWABYMHIN-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxepane
Monosaccharide
Oxane
Secondary alcohol
Acetal
Dialkyl ether
Oxirane
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031676)
Cytoplasm (HMDB: HMDB0031676)

Source

Exogenous

Exogenous (HMDB: HMDB0031676)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

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	5925 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.28 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.66	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.59 m³·mol⁻¹	ChemAxon
Polarizability	41.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.4	31661259
DarkChem	[M-H]-	185.175	31661259
DeepCCS	[M-2H]-	221.635	30932474
DeepCCS	[M+Na]+	196.838	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.4	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.76 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4133 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	181.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1556.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	345.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	356.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	326.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	667.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	95.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	861.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	347.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	323.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside	CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O	3278.6	Standard polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside	CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O	2766.6	Standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside	CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O	2977.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O)C1O)CC2(C)C)O[Si](C)(C)C	3022.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TMS,isomer #2	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CC2(C)C	2954.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TMS,isomer #3	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC2(C)C	2942.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TMS,isomer #4	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC2(C)C	2920.0	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TMS,isomer #5	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC2(C)C	2920.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CC2(C)C)O[Si](C)(C)C	2940.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #10	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C	2882.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #2	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC2(C)C)O[Si](C)(C)C	2943.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #3	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC2(C)C)O[Si](C)(C)C	2912.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #4	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2923.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #5	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC2(C)C	2888.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #6	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC2(C)C	2873.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #7	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC2(C)C	2875.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #8	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2(C)C	2881.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TMS,isomer #9	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2(C)C	2878.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC2(C)C)O[Si](C)(C)C	2861.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #10	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C	2836.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #2	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC2(C)C)O[Si](C)(C)C	2831.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #3	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2846.7	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #4	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2(C)C)O[Si](C)(C)C	2847.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #5	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2861.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #6	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2837.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #7	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2(C)C	2835.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #8	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2(C)C	2827.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TMS,isomer #9	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C	2816.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2(C)C)O[Si](C)(C)C	2777.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TMS,isomer #2	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2785.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TMS,isomer #3	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2765.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TMS,isomer #4	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2774.7	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TMS,isomer #5	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C	2787.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,5TMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C	2731.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O)C1O)CC2(C)C)O[Si](C)(C)C(C)(C)C	3251.0	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TBDMS,isomer #2	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC2(C)C	3181.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TBDMS,isomer #3	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2(C)C	3184.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TBDMS,isomer #4	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2(C)C	3158.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,1TBDMS,isomer #5	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2(C)C	3162.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC2(C)C)O[Si](C)(C)C(C)(C)C	3391.7	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #10	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC2(C)C	3348.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #2	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2(C)C)O[Si](C)(C)C(C)(C)C	3397.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #3	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2(C)C)O[Si](C)(C)C(C)(C)C	3374.7	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #4	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C	3377.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #5	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2(C)C	3355.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #6	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2(C)C	3342.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #7	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2(C)C	3335.6	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #8	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC2(C)C	3348.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,2TBDMS,isomer #9	CC(O)/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC2(C)C	3348.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2(C)C)O[Si](C)(C)C(C)(C)C	3553.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #10	CC(O)/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C	3524.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #2	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2(C)C)O[Si](C)(C)C(C)(C)C	3541.2	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #3	CC(/C=C/C12OC1(C)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C	3537.0	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #4	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC2(C)C)O[Si](C)(C)C(C)(C)C	3560.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #5	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C	3567.9	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #6	CC(/C=C/C12OC1(C)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C	3557.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #7	CC(O)/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C	3527.3	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #8	CC(O)/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C	3528.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,3TBDMS,isomer #9	CC(O)/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C	3517.4	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TBDMS,isomer #1	CC(/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C)O[Si](C)(C)C(C)(C)C	3711.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TBDMS,isomer #2	CC(/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C)O[Si](C)(C)C(C)(C)C	3716.5	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TBDMS,isomer #3	CC(/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C)O[Si](C)(C)C(C)(C)C	3700.8	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TBDMS,isomer #4	CC(/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C)O[Si](C)(C)C(C)(C)C	3717.1	Semi standard non polar	33892256
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside,4TBDMS,isomer #5	CC(O)/C=C/C12OC1(C)CC(OC1OC(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)CC2(C)C	3675.0	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 - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5339000000-de7424d1dafd9180e2a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2142139000-1a3bbcafcd5e77ba74f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 10V, Positive-QTOF	splash10-0ab9-1379000000-498962033fd9cedd9afb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 20V, Positive-QTOF	splash10-0a4i-0391000000-9c1618c6a9f19711fea2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 40V, Positive-QTOF	splash10-0a4i-4490000000-d8a4977bc5a3e57b2d1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 10V, Negative-QTOF	splash10-002r-1279000000-aa6dec1f633459df1667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 20V, Negative-QTOF	splash10-056r-1392000000-2d07636d068abded6240	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 40V, Negative-QTOF	splash10-0a6r-5790000000-c1836c8e9c7f6460852c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 10V, Positive-QTOF	splash10-00dr-0009000000-0ad26a023db5d4c66781	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 20V, Positive-QTOF	splash10-007c-1914000000-a16f209fed12e584a8c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 40V, Positive-QTOF	splash10-0006-9633000000-fa1132977d114ff9914b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 10V, Negative-QTOF	splash10-000f-0009000000-8de85fef48a7088d887d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 20V, Negative-QTOF	splash10-0ktr-7639000000-d92a226d8c70c200208b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 40V, Negative-QTOF	splash10-0a4i-9121000000-708838df1d71dfe80ecc	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008336

KNApSAcK ID

C00030012

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

131751181

PDB ID

Not Available

ChEBI ID

168493

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside (HMDB0031676)

MOL for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

3D MOL for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

3D SDF for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

3D-SDF for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

PDB for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

3D PDB for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

SMILES for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

INCHI for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

Structure for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

3D Structure for HMDB0031676 (5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra