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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:16:23 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041580

Secondary Accession Numbers

HMDB41580

Metabolite Identification

Common Name

4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]

Description

4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-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. Based on a literature review a small amount of articles have been published on 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside].

Structure

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


  Mrv1652307201900082D          

 35 37  0  0  0  0            999 V2000
   -0.2481    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7475    4.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5303    2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    2.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
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  9  7  1  0  0  0  0
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 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
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 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 34 14  1  0  0  0  0
 34 20  1  0  0  0  0
 35 15  1  0  0  0  0
 35 20  1  0  0  0  0
M  END

HMDB0041580
     RDKit          3D
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]
 77 79  0  0  0  0  0  0  0  0999 V2000
   -4.9926    1.2404   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4604    0.0136    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7824    0.1757   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    0.4369    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307201900082D          

 35 37  0  0  0  0            999 V2000
   -0.2481    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 10  1  0  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 34 14  1  0  0  0  0
 34 20  1  0  0  0  0
 35 15  1  0  0  0  0
 35 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041580

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)C(C)=CCCC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3

> <INCHI_KEY>
QWCOEYNCDIXGMI-UHFFFAOYSA-N

> <FORMULA>
C24H42O11

> <MOLECULAR_WEIGHT>
506.589

> <EXACT_MASS>
506.272712172

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.392692288607336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.7587563550000007

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308989373716454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.702004984412419

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
122.58399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041580
     RDKit          3D
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]
 77 79  0  0  0  0  0  0  0  0999 V2000
   -4.9926    1.2404   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    0.7632   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    1.6218    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    1.2503    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -0.2004    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -0.9871    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5342   -2.4595    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394   -0.5696   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.6762   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -1.5105   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -0.9792    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.6450   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -0.9879    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.4352    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -0.5056   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.4591    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.1323    1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.0136    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    0.3211    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    0.1757   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    0.4369    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    1.4437   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    1.2488   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894   -0.1712   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372   -0.2501    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751   -0.8448   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279   -0.7661   -2.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -0.7754    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801   -1.5752    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.7668   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.9220   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    2.0693   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    2.7705   -1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    1.7564   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    2.8145    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    1.4750   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    2.2157   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.5722   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    2.6651   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    1.5402    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    1.9148    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907   -0.2633    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.7127    2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643   -2.6700    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   -3.0145   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -2.7214    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909    0.0946   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -1.4873   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435   -0.1135    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.3608   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -2.0223    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.3385    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.4736   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.1873   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.4212    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -3.0445    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -2.8553    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -2.6197    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    0.6339    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.0773    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.3982    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    1.3294    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    0.7142    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    1.9167    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    1.5120   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   -0.5000    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -0.2564   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870   -1.8997   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -0.1110   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -1.3741   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   -1.7378    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.1752   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624    0.2010   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.6990    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    2.8296   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.6948   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    3.6622    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  9  2  1  0
 34 16  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      -0.463   3.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.527   9.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.990   7.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.033   6.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.507   5.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.043   7.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.805   6.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.004   4.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.990   4.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.744   6.786   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.527   7.607   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.774   5.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.329   8.251   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.064   8.293   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.020   4.737   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.990   4.980   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.498   4.628   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5    6    8                                                       
CONECT    6    5   13                                                       
CONECT    7    9   14                                                       
CONECT    8    5   22                                                       
CONECT    9    7   24                                                       
CONECT   10   15   32                                                       
CONECT   11   23   25                                                       
CONECT   12   23   33                                                       
CONECT   13    1    6   24                                                  
CONECT   14    2    7   34                                                  
CONECT   15   10   16   35                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   20   28                                                  
CONECT   19   21   23   29                                                  
CONECT   20   18   34   35                                                  
CONECT   21   19   32   33                                                  
CONECT   22    3    4    8   24                                             
CONECT   23   11   12   19   30                                             
CONECT   24    9   13   22   31                                             
CONECT   25   11                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   10   21                                                       
CONECT   33   12   21                                                       
CONECT   34   14   20                                                       
CONECT   35   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0041580
HETATM    1  C1  UNL     1      -4.993   1.240  -2.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.337   0.763  -0.820  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.725   1.622   0.116  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.081   1.250   1.490  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.379  -0.200   1.673  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.460  -0.987   0.410  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.534  -2.459   0.738  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.739  -0.570  -0.311  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.256  -0.676  -0.451  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.370  -1.510  -1.578  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.006  -0.979   0.344  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.751  -0.645  -0.433  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.570  -0.988   0.457  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.580  -2.435   0.812  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.374  -0.506  -0.013  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.228   0.459   0.744  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.456   0.132   1.239  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.460   0.014   0.323  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.832   0.321   0.875  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.782   0.176  -0.134  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.061   0.437   0.290  1.00  0.00           C  
HETATM   22  O5  UNL     1       6.645   1.444  -0.464  1.00  0.00           O  
HETATM   23  C18 UNL     1       8.013   1.249  -0.425  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.289  -0.171  -0.081  1.00  0.00           C  
HETATM   25  O6  UNL     1       9.037  -0.250   1.106  1.00  0.00           O  
HETATM   26  C20 UNL     1       9.075  -0.845  -1.186  1.00  0.00           C  
HETATM   27  O7  UNL     1       8.328  -0.766  -2.369  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.936  -0.775   0.118  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.980  -1.575   1.261  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.225   0.767  -0.967  1.00  0.00           C  
HETATM   31  O9  UNL     1       3.424   0.922  -1.646  1.00  0.00           O  
HETATM   32  C23 UNL     1       1.564   2.069  -0.646  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.356   2.771  -1.821  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.208   1.756  -0.039  1.00  0.00           C  
HETATM   35  O11 UNL     1      -0.104   2.814   0.809  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.878   1.475  -2.797  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.446   2.216  -2.042  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.285   0.572  -2.712  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.780   2.665  -0.165  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.226   1.540   2.157  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.929   1.915   1.818  1.00  0.00           H  
HETATM   42  H7  UNL     1      -7.391  -0.263   2.173  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.693  -0.713   2.379  1.00  0.00           H  
HETATM   44  H9  UNL     1      -7.564  -2.670   1.151  1.00  0.00           H  
HETATM   45  H10 UNL     1      -6.434  -3.014  -0.217  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.770  -2.721   1.486  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.491   0.095  -1.170  1.00  0.00           H  
HETATM   48  H13 UNL     1      -8.170  -1.487  -0.754  1.00  0.00           H  
HETATM   49  H14 UNL     1      -8.444  -0.114   0.391  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.600  -1.361  -2.148  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.033  -2.022   0.682  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.043  -0.339   1.247  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.761   0.474  -0.581  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.715  -1.187  -1.395  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.768  -0.421   1.419  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.193  -3.044   0.083  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.546  -2.855   0.900  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.055  -2.620   1.798  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.448   0.634   1.633  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.498  -1.077   0.026  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.115  -0.398   1.672  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.907   1.329   1.320  1.00  0.00           H  
HETATM   63  H28 UNL     1       6.079   0.714   1.382  1.00  0.00           H  
HETATM   64  H29 UNL     1       8.499   1.917   0.323  1.00  0.00           H  
HETATM   65  H30 UNL     1       8.452   1.512  -1.404  1.00  0.00           H  
HETATM   66  H31 UNL     1       9.987  -0.500   0.922  1.00  0.00           H  
HETATM   67  H32 UNL     1       9.996  -0.256  -1.369  1.00  0.00           H  
HETATM   68  H33 UNL     1       9.287  -1.900  -0.983  1.00  0.00           H  
HETATM   69  H34 UNL     1       7.599  -0.111  -2.309  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.638  -1.374  -0.767  1.00  0.00           H  
HETATM   71  H36 UNL     1       7.900  -1.738   1.549  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.494   0.175  -1.579  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.462   0.201  -2.320  1.00  0.00           H  
HETATM   74  H39 UNL     1       2.146   2.699   0.049  1.00  0.00           H  
HETATM   75  H40 UNL     1       2.184   2.830  -2.376  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.519   1.695  -0.866  1.00  0.00           H  
HETATM   77  H42 UNL     1       0.297   3.662   0.511  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    9
CONECT    3    4   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    8    9
CONECT    7   44   45   46
CONECT    8   47   48   49
CONECT    9   10   11
CONECT   10   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   15   55
CONECT   14   56   57   58
CONECT   15   16
CONECT   16   17   34   59
CONECT   17   18
CONECT   18   19   30   60
CONECT   19   20   61   62
CONECT   20   21
CONECT   21   22   28   63
CONECT   22   23
CONECT   23   24   64   65
CONECT   24   25   26   28
CONECT   25   66
CONECT   26   27   67   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
END

HMDB0041580
     RDKit          3D
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]
 77 79  0  0  0  0  0  0  0  0999 V2000
   -4.9926    1.2404   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    0.7632   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    1.6218    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    1.2503    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -0.2004    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -0.9871    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5342   -2.4595    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394   -0.5696   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.6762   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -1.5105   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -0.9792    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.6450   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -0.9879    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.4352    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -0.5056   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.4591    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.1323    1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.0136    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    0.3211    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    0.1757   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    0.4369    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    1.4437   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    1.2488   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894   -0.1712   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372   -0.2501    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751   -0.8448   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279   -0.7661   -2.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -0.7754    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801   -1.5752    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.7668   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.9220   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    2.0693   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    2.7705   -1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    1.7564   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    2.8145    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    1.4750   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    2.2157   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.5722   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    2.6651   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    1.5402    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    1.9148    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907   -0.2633    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.7127    2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643   -2.6700    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   -3.0145   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -2.7214    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909    0.0946   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -1.4873   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435   -0.1135    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.3608   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -2.0223    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.3385    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.4736   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.1873   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.4212    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -3.0445    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -2.8553    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -2.6197    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    0.6339    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.0773    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.3982    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    1.3294    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    0.7142    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    1.9167    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    1.5120   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   -0.5000    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -0.2564   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870   -1.8997   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -0.1110   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -1.3741   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   -1.7378    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.1752   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624    0.2010   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.6990    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    2.8296   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.6948   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    3.6622    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  9  2  1  0
 34 16  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₁₁

Average Molecular Weight

506.589

Monoisotopic Molecular Weight

506.272712172

IUPAC Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

177261-74-4

SMILES

CC(CCC1(O)C(C)=CCCC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3

InChI Key

QWCOEYNCDIXGMI-UHFFFAOYSA-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
Megastigmane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041580)

Biofluid or Excreta

Urine (HMDB: HMDB0041580)

Cellular substructure

Extracellular (HMDB: HMDB0041580)
Cytoplasm (HMDB: HMDB0041580)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041580)

Source

Endogenous

Endogenous (HMDB: HMDB0041580)

Plant

Plant (HMDB: HMDB0041580)

Animal

Animal (HMDB: HMDB0041580)

Exogenous

Food

Food (HMDB: HMDB0041580)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041580)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041580)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041580)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041580)

Nutrient

Nutrient (HMDB: HMDB0041580)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041580)

Emulsifier (HMDB: HMDB0041580)

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	2.15 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-0.76	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.58 m³·mol⁻¹	ChemAxon
Polarizability	53.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.68	31661259
DarkChem	[M-H]-	205.107	31661259
DeepCCS	[M+H]+	214.051	30932474
DeepCCS	[M-H]-	211.693	30932474
DeepCCS	[M-2H]-	245.692	30932474
DeepCCS	[M+Na]+	221.837	30932474
AllCCS	[M+H]+	220.9	32859911
AllCCS	[M+H-H2O]+	219.3	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	213.5	32859911
AllCCS	[M+Na-2H]-	215.6	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]	CC(CCC1(O)C(C)=CCCC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	2936.6	Standard polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]	CC(CCC1(O)C(C)=CCCC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3578.6	Standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]	CC(CCC1(O)C(C)=CCCC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3832.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)O[Si](C)(C)C	3682.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #2	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3753.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #3	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	3706.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #4	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3764.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #5	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	3719.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #6	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	3696.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #7	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	3713.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O)O[Si](C)(C)C	3591.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #10	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3612.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #11	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3627.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #12	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3607.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #13	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3595.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #14	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3563.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #15	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3572.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #16	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3636.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #17	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3597.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #18	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3618.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #19	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3596.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #2	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O)O[Si](C)(C)C	3560.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #20	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3601.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #21	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3603.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #3	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3588.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #4	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3583.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #5	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3542.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #6	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3560.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #7	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3626.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #8	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3662.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #9	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3640.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O)O[Si](C)(C)C	3503.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #10	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3481.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #11	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3453.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #12	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3454.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #13	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3441.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #14	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3457.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #15	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3447.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #16	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3551.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #17	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3541.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #18	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3511.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #19	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3516.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #2	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3519.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #20	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3554.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #21	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3524.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #22	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3532.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #23	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3523.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #24	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3529.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #25	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3521.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #26	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3501.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #27	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3473.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #28	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3473.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #29	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3453.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #3	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3510.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #30	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3467.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #31	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3451.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #32	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3488.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #33	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3497.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #34	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3490.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #35	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3512.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #4	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3482.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #5	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3486.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #6	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3463.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #7	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3463.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #8	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3435.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #9	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3439.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3441.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #10	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3397.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #11	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3388.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #12	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3362.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #13	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3353.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #14	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3348.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #15	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3363.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #16	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3348.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #17	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3359.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #18	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3368.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #19	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3358.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #2	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3437.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #20	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3383.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #21	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3481.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #22	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3442.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #23	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3451.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #24	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3432.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #25	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3444.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #26	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3430.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #27	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3444.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #28	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3447.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #29	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3441.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #3	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3406.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #30	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3454.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #31	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3388.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #32	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3396.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #33	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3388.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #34	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3394.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #35	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3414.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #4	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3402.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #5	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3439.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #6	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3413.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #7	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3405.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #8	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3402.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #9	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3409.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3380.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #10	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3335.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #11	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3292.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #12	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3303.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #13	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3290.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #14	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3293.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #15	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3306.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #16	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3372.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #17	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3381.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #18	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3369.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #19	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3364.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #2	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3353.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #20	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3374.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #21	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3313.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #3	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3342.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #4	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3339.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #5	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3347.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #6	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3331.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #7	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3340.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #8	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3346.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #9	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3335.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3902.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #2	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3982.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #3	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3933.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #4	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3985.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #5	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3955.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #6	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3935.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #7	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3953.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	4030.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #10	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4087.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #11	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4082.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #12	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4054.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #13	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4053.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #14	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4031.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #15	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4030.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #16	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4081.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #17	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4054.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #18	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4056.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #19	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4064.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #2	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3988.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #20	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4057.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #21	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4061.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #3	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	4009.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #4	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	4008.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #5	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3967.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #6	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3985.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #7	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4085.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #8	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4129.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #9	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4105.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #1	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	4127.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #10	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	4104.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #11	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	4087.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #12	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4076.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #13	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	4075.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #14	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4077.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #15	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4072.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #16	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4206.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #17	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4182.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #18	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4191.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #19	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4155.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #2	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	4152.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #20	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4205.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #21	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4202.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #22	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4177.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #23	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4198.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #24	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4184.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #25	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4185.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #26	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4150.3	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #27	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4157.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #28	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4122.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #29	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4149.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #3	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	4131.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #30	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4142.5	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #31	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4141.7	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #32	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[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	4162.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #33	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[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	4153.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #34	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O[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	4155.0	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #35	CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)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	4155.2	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #4	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	4122.9	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #5	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4107.1	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #6	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	4095.6	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #7	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	4092.8	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #8	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	4085.4	Semi standard non polar	33892256
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #9	CC1=CCCC(C)(C)C1(CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4069.4	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 - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-5422900000-b6dc953d2f488bd7e857	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] GC-MS (2 TMS) - 70eV, Positive	splash10-000i-5351209000-d5f3f59d2a60e538fca8	2017-10-06	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 - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-05ur-0178090000-c2b297880a5e5a5f44f8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-07or-0789010000-3e9e333474503e97b482	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-074i-1792000000-1d97fc87261ab39e1fb8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0fgk-0445390000-3fa06fe26cdd3a6a31c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0229-3966120000-1552dbc1ecd7e6de7834	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-00di-3971000000-9c29b76d3748c01034af	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0230090000-952527fb7c5feee491e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-6923330000-8abb5fd78a6c8ca78c18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-01oy-6921000000-974980c53d2827aa76da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-054k-0901320000-a2e43c38c158c07d808e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0a6s-2911110000-b72cd6b78d685b04928a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0006-9420100000-5010c234d94613646c30	2021-09-22	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

FDB021571

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85227631

PDB ID

Not Available

ChEBI ID

173281

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 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] (HMDB0041580)

MOL for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

3D MOL for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

3D SDF for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

3D-SDF for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

PDB for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

3D PDB for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

SMILES for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

INCHI for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

Structure for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

3D Structure for HMDB0041580 (4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra