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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:50:06 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041176

Secondary Accession Numbers

HMDB41176

Metabolite Identification

Common Name

(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside

Description

(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Thus, (3S,5R,6S,7E,9X)-7-megastigmene-3,6,9-triol 9-glucoside is considered to be a fatty acyl glycoside. Based on a literature review a small amount of articles have been published on (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside.

Structure

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


  Mrv0541 05061312262D          

 27 28  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0041176
     RDKit          3D
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
   -0.0027   -1.6382   -2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.2026   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.7171   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    0.5013   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    0.9884    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    2.2503    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    1.2522   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    0.8081   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.5775   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.8567    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.3552    0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -0.9956    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.1597    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.3719    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0544    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.1458   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.3246   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.6186    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.4934    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.6672    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.7178    2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.4392    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    1.2770    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    0.8135   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    0.7866   -2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -0.2627   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -1.4565   -1.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.8943   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -2.6632   -2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.6416   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.0578   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -1.4089   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.1218   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    2.2049    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    2.3518   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    1.4321   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.2350   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    1.0386   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.1284    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    0.5533   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -1.4578   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -0.9883   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -1.1479    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -1.9534    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.3646    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -1.3276    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.6429    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.3947    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.5136    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.9850    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.3244   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.4168    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.4594    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -1.6293    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -1.4998    3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -0.5992    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    1.2902    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    1.7852   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.0945   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.0459   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -2.1497   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  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
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
M  END


  Mrv0541 05061312262D          

 27 28  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041176

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
MRPDHXXPDCVBPQ-AATRIKPKSA-N

> <FORMULA>
C19H34O8

> <MOLECULAR_WEIGHT>
390.4685

> <EXACT_MASS>
390.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42544440391249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.5914568073333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.112417416735386

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198935254450399

> <JCHEM_PKA_STRONGEST_BASIC>
-2.70040772955148

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
97.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041176
     RDKit          3D
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
   -0.0027   -1.6382   -2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.2026   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.7171   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    0.5013   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    0.9884    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    2.2503    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    1.2522   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    0.8081   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.5775   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.8567    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.3552    0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -0.9956    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.1597    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.3719    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0544    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.1458   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.3246   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.6186    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.4934    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.6672    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.7178    2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.4392    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    1.2770    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    0.8135   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    0.7866   -2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -0.2627   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -1.4565   -1.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.8943   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -2.6632   -2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.6416   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.0578   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -1.4089   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.1218   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    2.2049    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    2.3518   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    1.4321   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.2350   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    1.0386   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.1284    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    0.5533   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -1.4578   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -0.9883   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -1.1479    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -1.9534    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.3646    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -1.3276    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.6429    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.3947    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.5136    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.9850    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.3244   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.4168    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.4594    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -1.6293    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -1.4998    3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -0.5992    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    1.2902    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    1.7852   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.0945   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.0459   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -2.1497   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  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
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  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       7.658  11.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.021  14.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.141  10.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.131  11.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.528  13.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  12.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325   8.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657   8.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.138  21.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.538  14.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.611  20.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.095  19.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.568  18.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.558  17.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.075  17.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.657  10.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.991  11.190   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.148  22.877   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.991   6.570   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.105  21.162   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.948  18.268   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.031  15.908   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.981  12.369   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.064  16.443   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.601  19.070   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5    6   11                                                       
CONECT    6    5   19                                                       
CONECT    7   10   12                                                       
CONECT    8   12   18                                                       
CONECT    9   13   20                                                       
CONECT   10    1    7   19                                                  
CONECT   11    2    5   26                                                  
CONECT   12    7    8   21                                                  
CONECT   13    9   14   27                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   26   27                                                  
CONECT   18    3    4    8   19                                             
CONECT   19    6   10   18   25                                             
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   19                                                            
CONECT   26   11   17                                                       
CONECT   27   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0041176
HETATM    1  C1  UNL     1      -0.003  -1.638  -2.769  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.375  -1.203  -1.344  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.881  -0.717  -0.705  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.013   0.501  -0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.269   0.988   0.446  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.929   2.250   1.004  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.353   1.252  -0.551  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.936   0.808  -1.960  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.652   0.577  -0.252  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.469  -0.857   0.162  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.762  -1.355   0.446  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.560  -0.996   1.336  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.686   0.160   1.617  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.401  -0.372   2.267  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.330   1.054   2.680  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.235  -0.146  -1.465  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.464  -0.325  -0.859  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.563   0.619   0.162  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.720   0.493   0.904  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.639  -0.667   1.889  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.842  -0.718   2.589  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.971   0.439   0.076  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.941   1.277   0.588  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.579   0.813  -1.350  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.763   0.787  -2.095  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.619  -0.263  -1.820  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.349  -1.457  -1.847  1.00  0.00           O  
HETATM   28  H1  UNL     1       0.701  -0.894  -3.198  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.469  -2.663  -2.721  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.895  -1.642  -3.429  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.792  -2.058  -0.773  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.712  -1.409  -0.669  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.103   1.122  -0.286  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.052   2.205   1.468  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.585   2.352  -0.673  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.475   1.432  -2.732  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.200  -0.235  -2.149  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.854   1.039  -2.135  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.291   1.128   0.460  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.239   0.553  -1.216  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.111  -1.458  -0.697  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.430  -0.988  -0.185  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.226  -1.148   2.239  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.961  -1.953   1.304  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.592   0.365   2.222  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.163  -1.328   1.758  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.686  -0.643   3.306  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.581   1.395   3.426  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.147   0.514   3.204  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.742   1.985   2.222  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.478  -1.324  -0.393  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.781   1.417   1.546  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.829  -0.459   2.596  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.464  -1.629   1.377  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.870  -1.500   3.193  1.00  0.00           H  
HETATM   56  H29 UNL     1      -5.391  -0.599   0.010  1.00  0.00           H  
HETATM   57  H30 UNL     1      -6.748   1.290   0.042  1.00  0.00           H  
HETATM   58  H31 UNL     1      -4.069   1.785  -1.397  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.894  -0.094  -2.539  1.00  0.00           H  
HETATM   60  H33 UNL     1      -3.320  -0.046  -2.861  1.00  0.00           H  
HETATM   61  H34 UNL     1      -3.971  -2.150  -1.273  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   16   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6    7   13
CONECT    6   34
CONECT    7    8    9   35
CONECT    8   36   37   38
CONECT    9   10   39   40
CONECT   10   11   12   41
CONECT   11   42
CONECT   12   13   43   44
CONECT   13   14   15
CONECT   14   45   46   47
CONECT   15   48   49   50
CONECT   16   17
CONECT   17   18   26   51
CONECT   18   19
CONECT   19   20   22   52
CONECT   20   21   53   54
CONECT   21   55
CONECT   22   23   24   56
CONECT   23   57
CONECT   24   25   26   58
CONECT   25   59
CONECT   26   27   60
CONECT   27   61
END

HMDB0041176
     RDKit          3D
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
   -0.0027   -1.6382   -2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.2026   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.7171   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    0.5013   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    0.9884    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    2.2503    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    1.2522   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    0.8081   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.5775   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.8567    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.3552    0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -0.9956    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.1597    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.3719    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0544    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.1458   -1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.3246   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.6186    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.4934    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.6672    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.7178    2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.4392    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    1.2770    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    0.8135   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    0.7866   -2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -0.2627   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -1.4565   -1.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.8943   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -2.6632   -2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.6416   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.0578   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -1.4089   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.1218   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    2.2049    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    2.3518   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    1.4321   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.2350   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    1.0386   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.1284    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    0.5533   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -1.4578   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -0.9883   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -1.1479    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -1.9534    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.3646    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -1.3276    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.6429    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.3947    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.5136    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.9850    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.3244   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.4168    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.4594    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -1.6293    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -1.4998    3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -0.5992    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    1.2902    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    1.7852   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.0945   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.0459   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -2.1497   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  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
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₄O₈

Average Molecular Weight

390.4685

Monoisotopic Molecular Weight

390.225368064

IUPAC Name

2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+

InChI Key

MRPDHXXPDCVBPQ-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041176)

Biofluid or Excreta

Urine (HMDB: HMDB0041176)

Cellular substructure

Extracellular (HMDB: HMDB0041176)
Cytoplasm (HMDB: HMDB0041176)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041176)

Source

Endogenous

Endogenous (HMDB: HMDB0041176)

Plant

Plant (HMDB: HMDB0041176)

Animal

Animal (HMDB: HMDB0041176)

Exogenous

Food

Food (HMDB: HMDB0041176)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041176)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041176)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041176)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041176)

Nutrient

Nutrient (HMDB: HMDB0041176)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041176)

Emulsifier (HMDB: HMDB0041176)

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	5.02 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-0.59	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.7	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	97.62 m³·mol⁻¹	ChemAxon
Polarizability	41.43 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]+	190.972	31661259
DarkChem	[M-H]-	189.561	31661259
DeepCCS	[M+H]+	198.586	30932474
DeepCCS	[M-H]-	196.228	30932474
DeepCCS	[M-2H]-	230.107	30932474
DeepCCS	[M+Na]+	205.335	30932474
AllCCS	[M+H]+	197.9	32859911
AllCCS	[M+H-H2O]+	195.4	32859911
AllCCS	[M+NH4]+	200.1	32859911
AllCCS	[M+Na]+	200.8	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	193.9	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C	3324.7	Standard polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C	2912.3	Standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C	3108.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TMS,isomer #1	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3096.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TMS,isomer #2	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3107.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TMS,isomer #3	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3096.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TMS,isomer #4	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3092.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3140.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TMS,isomer #6	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3075.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3080.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #10	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3050.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #11	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2975.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #12	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3048.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #13	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3072.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2981.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #15	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3078.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #2	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2999.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #3	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3043.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #4	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3024.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #5	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3033.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3094.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #7	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3006.6	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3051.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TMS,isomer #9	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3032.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2987.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #10	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2950.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #11	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3002.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #12	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2994.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #13	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2983.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2916.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #15	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2913.6	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #16	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2977.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #17	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2969.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #18	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2990.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #19	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2905.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2989.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #20	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2978.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2969.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2984.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #5	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2926.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #6	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2902.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #7	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2918.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2962.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TMS,isomer #9	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2950.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2904.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #10	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2919.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #11	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2883.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #12	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2896.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #13	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2927.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2845.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #15	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2867.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2874.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2886.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2929.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2918.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2910.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #7	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2872.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2862.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TMS,isomer #9	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2850.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,5TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2833.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,5TMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2824.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,5TMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2815.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,5TMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2894.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,5TMS,isomer #5	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2815.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,5TMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2810.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,6TMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2754.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TBDMS,isomer #1	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3322.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TBDMS,isomer #2	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3346.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TBDMS,isomer #3	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3333.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TBDMS,isomer #4	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3335.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TBDMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3386.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,1TBDMS,isomer #6	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3304.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3532.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #10	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3509.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #11	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3435.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #12	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3518.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #13	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3527.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3440.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #15	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3533.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #2	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3444.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #3	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3499.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #4	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3485.6	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #5	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3496.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3541.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #7	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3458.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3514.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,2TBDMS,isomer #9	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3504.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3641.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #10	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)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	3659.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #11	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3660.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #12	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3673.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #13	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3665.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3578.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #15	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3578.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #16	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)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	3672.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #17	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3655.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #18	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3670.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #19	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3573.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3666.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #20	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3644.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3650.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3656.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #5	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3590.9	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #6	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3574.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #7	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3572.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)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	3664.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,isomer #9	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)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	3654.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #1	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3771.2	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #10	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)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	3800.6	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #11	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3797.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #12	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3794.6	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #13	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)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	3810.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #14	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)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	3710.7	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #15	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3793.3	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #2	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3780.5	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #3	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3759.1	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #4	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)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	3809.4	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #5	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)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	3791.0	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #6	CC(/C=C/C1(O[Si](C)(C)C(C)(C)C)C(C)CC(O)CC1(C)C)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	3798.6	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #7	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)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	3717.6	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #8	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)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	3709.8	Semi standard non polar	33892256
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,4TBDMS,isomer #9	CC(/C=C/C1(O)C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)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	3707.8	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 - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9325000000-723c6e9a4aed6252d2b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1504019000-8845af041b67c31da7cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS (TBDMS_3_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS (TBDMS_4_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside GC-MS ("(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,#18" 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 - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 10V, Positive-QTOF	splash10-08ml-0279000000-c227dfe71f85e96aa173	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 20V, Positive-QTOF	splash10-03di-1391000000-6a45a2e69d89d8afee80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 40V, Positive-QTOF	splash10-0bt9-8591000000-8e06c6548e1322d1c10a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 10V, Negative-QTOF	splash10-052r-0279000000-32141bd057f5264e9101	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 20V, Negative-QTOF	splash10-0a6r-1392000000-321568108fcf8a811580	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 40V, Negative-QTOF	splash10-0a6r-5390000000-fd65da561187949d0720	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 10V, Positive-QTOF	splash10-01vo-0659000000-821f16bbae5cd2782c93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 20V, Positive-QTOF	splash10-03dl-2983000000-debaefab592414c43397	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 40V, Positive-QTOF	splash10-0k9x-9221000000-ac9e26a5f24999f151e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 10V, Negative-QTOF	splash10-000i-0139000000-3e7b679831a2556632f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 20V, Negative-QTOF	splash10-000i-9646000000-839553dff1e93befc38b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside 40V, Negative-QTOF	splash10-0a4i-9250000000-ce8b9d0924b7f28a3459	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)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB021067

KNApSAcK ID

Not Available

Chemspider ID

20576635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16745401

PDB ID

Not Available

ChEBI ID

Not Available

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 (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside (HMDB0041176)

MOL for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D MOL for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D SDF for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D-SDF for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

PDB for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D PDB for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

SMILES for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

INCHI for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

Structure for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D Structure for HMDB0041176 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra