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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:56:41 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040405

Secondary Accession Numbers

HMDB40405

Metabolite Identification

Common Name

26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate

Description

26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Based on a literature review a small amount of articles have been published on 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate.

Structure

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

  Mrv0541 05061311492D          

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M  END

HMDB0040405
     RDKit          3D
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
 99103  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061311492D          

 45 49  0  0  0  0            999 V2000
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    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6709    5.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473    5.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    4.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9690    3.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    6.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9563    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 15  2  0  0  0  0
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 19 12  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 33 13  1  0  0  0  0
 33 21  1  0  0  0  0
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 34  5  1  0  0  0  0
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 35 14  1  0  0  0  0
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 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 26  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
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 44 25  1  0  0  0  0
 44 32  1  0  0  0  0
 45 31  1  0  0  0  0
 45 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040405

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15-

> <INCHI_KEY>
PKYGFGNTTYORCF-NXVVXOECSA-N

> <FORMULA>
C34H54O11

> <MOLECULAR_WEIGHT>
638.786

> <EXACT_MASS>
638.36661257

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
70.13116958965898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}hept-2-enoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.18649399300000022

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.165798176245996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19241747555122

> <JCHEM_PKA_STRONGEST_BASIC>
-0.709172621513836

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
164.55380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}hept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040405
     RDKit          3D
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
 99103  0  0  0  0  0  0  0  0999 V2000
    3.3203   -4.7095   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -3.2423   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -2.4652   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.8694    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -4.1981    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -1.9840    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.5717    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -2.0881   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -1.7105   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -0.9996   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.0676   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3982    2.4992    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7732    0.0502    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5862    0.4449    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    0.6166    1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208    1.9230    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291    2.1464    2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    1.8291    2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134    2.9035    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954    4.1162    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    2.4693   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    3.2467   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    1.0342   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    0.3172   -0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -5.2235    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -4.9701   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -5.1171   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.3958   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -2.7903   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -2.7736    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -4.5716    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -2.3806    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.2420    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    0.1211    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2672   -1.5040   -3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.8028   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    1.1144   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3837    3.7372    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1378    0.5362   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 28  8  1  0
 44 35  1  0
 28 11  1  0
 24 12  1  0
 22 15  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 35 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  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      18.459   0.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.350   2.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.303   2.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.919  10.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.879   1.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.824   2.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.408   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.974   9.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.448   9.642   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.503   8.426   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.083   7.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.244   4.147   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.609   6.789   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.339  12.074   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.989  -0.927   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.381   1.357   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.868  11.069   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.978   8.637   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.138   5.784   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.718   4.358   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.554   8.005   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.189   5.363   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6    7   18                                                       
CONECT    7    6   20                                                       
CONECT    8    9   21                                                       
CONECT    9    8   22                                                       
CONECT   10   15   23                                                       
CONECT   11   18   19                                                       
CONECT   12   19   26                                                       
CONECT   13   24   33                                                       
CONECT   14   25   35                                                       
CONECT   15    1   10   16                                                  
CONECT   16    2   15   31                                                  
CONECT   17    3   21   23                                                  
CONECT   18    6   11   34                                                  
CONECT   19   11   12   36                                                  
CONECT   20    7   22   27                                                  
CONECT   21    8   17   33                                                  
CONECT   22    9   20   33                                                  
CONECT   23   10   17   37                                                  
CONECT   24   13   27   38                                                  
CONECT   25   14   28   44                                                  
CONECT   26   12   34   39                                                  
CONECT   27   20   24   34                                                  
CONECT   28   25   29   40                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   32   42                                                  
CONECT   31   16   43   45                                                  
CONECT   32   30   44   45                                                  
CONECT   33    4   13   21   22                                             
CONECT   34    5   18   26   27                                             
CONECT   35   14                                                            
CONECT   36   19                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   26                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   25   32                                                       
CONECT   45   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0040405
HETATM    1  C1  UNL     1       3.320  -4.709  -0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.445  -3.242  -0.596  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.191  -2.465  -0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.322  -2.869   0.532  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.968  -4.198   0.513  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.135  -1.984   0.816  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.589  -0.572   1.117  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.986  -2.088  -0.144  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.741  -1.710  -1.553  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.921  -1.000  -2.128  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.955  -1.068  -1.065  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.664   0.251  -0.938  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.435   0.442  -2.238  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.152   1.736  -2.087  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.759   2.013  -0.947  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.446   3.326  -0.894  1.00  0.00           C  
HETATM   17  C16 UNL     1      -7.412   3.524   0.204  1.00  0.00           C  
HETATM   18  O2  UNL     1      -8.703   3.666  -0.361  1.00  0.00           O  
HETATM   19  C17 UNL     1      -7.398   2.499   1.279  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.985   1.959   1.406  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.196   3.136   1.327  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.756   1.066   0.217  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.077   0.284   0.036  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.623   0.143   0.236  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.773   0.050   1.453  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.581   1.251   2.126  1.00  0.00           O  
HETATM   27  C23 UNL     1      -2.365  -0.449   1.208  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.305  -1.543   0.215  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.193  -2.677   0.769  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.625  -2.728  -0.423  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.783  -3.716  -0.465  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.948  -1.340  -0.177  1.00  0.00           C  
HETATM   33  O5  UNL     1       4.089  -0.448  -0.096  1.00  0.00           O  
HETATM   34  O6  UNL     1       6.265  -0.910  -0.013  1.00  0.00           O  
HETATM   35  C29 UNL     1       6.586   0.445   0.228  1.00  0.00           C  
HETATM   36  O7  UNL     1       7.249   0.617   1.438  1.00  0.00           O  
HETATM   37  C30 UNL     1       7.221   1.923   1.852  1.00  0.00           C  
HETATM   38  C31 UNL     1       6.129   2.146   2.871  1.00  0.00           C  
HETATM   39  O8  UNL     1       4.921   1.829   2.303  1.00  0.00           O  
HETATM   40  C32 UNL     1       7.013   2.903   0.724  1.00  0.00           C  
HETATM   41  O9  UNL     1       7.595   4.116   1.108  1.00  0.00           O  
HETATM   42  C33 UNL     1       7.718   2.469  -0.539  1.00  0.00           C  
HETATM   43  O10 UNL     1       7.233   3.247  -1.604  1.00  0.00           O  
HETATM   44  C34 UNL     1       7.446   1.034  -0.863  1.00  0.00           C  
HETATM   45  O11 UNL     1       8.645   0.317  -0.911  1.00  0.00           O  
HETATM   46  H1  UNL     1       3.231  -5.224   0.166  1.00  0.00           H  
HETATM   47  H2  UNL     1       2.403  -4.970  -1.375  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.169  -5.117  -1.426  1.00  0.00           H  
HETATM   49  H4  UNL     1       2.320  -1.396  -0.743  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.715  -2.790  -1.606  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.003  -2.774   1.446  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.795  -4.572   1.423  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.252  -2.381   1.803  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.215  -0.242   2.078  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.483   0.121   0.269  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.714  -0.642   1.259  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.141  -3.247  -0.205  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.549  -2.592  -2.207  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.152  -1.057  -1.700  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.687   0.038  -2.458  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.267  -1.504  -3.074  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.732  -1.803  -1.397  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.981   1.114  -0.832  1.00  0.00           H  
HETATM   64  H19 UNL     1      -5.095  -0.401  -2.459  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.666   0.477  -3.051  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.152   2.415  -2.926  1.00  0.00           H  
HETATM   67  H22 UNL     1      -6.945   3.563  -1.871  1.00  0.00           H  
HETATM   68  H23 UNL     1      -5.604   4.080  -0.767  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.214   4.531   0.689  1.00  0.00           H  
HETATM   70  H25 UNL     1      -9.384   3.737   0.382  1.00  0.00           H  
HETATM   71  H26 UNL     1      -7.645   3.014   2.257  1.00  0.00           H  
HETATM   72  H27 UNL     1      -8.172   1.721   1.183  1.00  0.00           H  
HETATM   73  H28 UNL     1      -5.933   1.475   2.375  1.00  0.00           H  
HETATM   74  H29 UNL     1      -5.631   3.782   1.934  1.00  0.00           H  
HETATM   75  H30 UNL     1      -7.800   0.807  -0.583  1.00  0.00           H  
HETATM   76  H31 UNL     1      -7.424  -0.148   0.973  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.765  -0.612  -0.585  1.00  0.00           H  
HETATM   78  H33 UNL     1      -5.032  -0.912   0.111  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.233  -0.617   2.212  1.00  0.00           H  
HETATM   80  H35 UNL     1      -3.424   1.118   3.095  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.040  -0.865   2.212  1.00  0.00           H  
HETATM   82  H37 UNL     1      -1.767   0.449   0.932  1.00  0.00           H  
HETATM   83  H38 UNL     1      -2.517  -3.573   0.930  1.00  0.00           H  
HETATM   84  H39 UNL     1      -3.568  -2.445   1.775  1.00  0.00           H  
HETATM   85  H40 UNL     1      -3.929  -3.018   0.040  1.00  0.00           H  
HETATM   86  H41 UNL     1       5.515  -4.653   0.032  1.00  0.00           H  
HETATM   87  H42 UNL     1       6.639  -3.269   0.079  1.00  0.00           H  
HETATM   88  H43 UNL     1       6.088  -3.822  -1.518  1.00  0.00           H  
HETATM   89  H44 UNL     1       5.634   1.010   0.242  1.00  0.00           H  
HETATM   90  H45 UNL     1       8.217   2.184   2.318  1.00  0.00           H  
HETATM   91  H46 UNL     1       6.095   3.240   3.130  1.00  0.00           H  
HETATM   92  H47 UNL     1       6.315   1.630   3.836  1.00  0.00           H  
HETATM   93  H48 UNL     1       4.466   2.571   1.841  1.00  0.00           H  
HETATM   94  H49 UNL     1       5.942   3.115   0.530  1.00  0.00           H  
HETATM   95  H50 UNL     1       8.589   3.971   1.182  1.00  0.00           H  
HETATM   96  H51 UNL     1       8.811   2.642  -0.487  1.00  0.00           H  
HETATM   97  H52 UNL     1       7.956   3.724  -2.063  1.00  0.00           H  
HETATM   98  H53 UNL     1       6.933   0.900  -1.839  1.00  0.00           H  
HETATM   99  H54 UNL     1       9.138   0.536  -0.074  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   30   30
CONECT    3    4   49   50
CONECT    4    5    6   51
CONECT    5   52
CONECT    6    7    8   53
CONECT    7   54   55   56
CONECT    8    9   28   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   28   62
CONECT   12   13   24   63
CONECT   13   14   64   65
CONECT   14   15   15   66
CONECT   15   16   22
CONECT   16   17   67   68
CONECT   17   18   19   69
CONECT   18   70
CONECT   19   20   71   72
CONECT   20   21   22   73
CONECT   21   74
CONECT   22   23   24
CONECT   23   75   76   77
CONECT   24   25   78
CONECT   25   26   27   79
CONECT   26   80
CONECT   27   28   81   82
CONECT   28   29
CONECT   29   83   84   85
CONECT   30   31   32
CONECT   31   86   87   88
CONECT   32   33   33   34
CONECT   34   35
CONECT   35   36   44   89
CONECT   36   37
CONECT   37   38   40   90
CONECT   38   39   91   92
CONECT   39   93
CONECT   40   41   42   94
CONECT   41   95
CONECT   42   43   44   96
CONECT   43   97
CONECT   44   45   98
CONECT   45   99
END

HMDB0040405
     RDKit          3D
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
 99103  0  0  0  0  0  0  0  0999 V2000
    3.3203   -4.7095   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -3.2423   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -2.4652   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.8694    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -4.1981    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -1.9840    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.5717    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -2.0881   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -1.7105   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -0.9996   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.0676   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4345    0.4424   -2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7585    2.0125   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7732    0.0502    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    1.2513    2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3045   -1.5428    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -2.6766    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -2.7283   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6335    1.0104    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173    2.1839    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    3.2405    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9558    3.7239   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    0.9002   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378    0.5362   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-Oic acid	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}hept-2-enoic acid	Generator

Chemical Formula

C₃₄H₅₄O₁₁

Average Molecular Weight

638.786

Monoisotopic Molecular Weight

638.36661257

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}hept-2-enoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}hept-2-enoate

CAS Registry Number

155510-75-1

SMILES

CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C

InChI Identifier

InChI=1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15-

InChI Key

PKYGFGNTTYORCF-NXVVXOECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
1-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
Delta-5-steroid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040405)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0040405)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040405)

Source

Endogenous

Endogenous (HMDB: HMDB0040405)

Plant

Plant (HMDB: HMDB0040405)

Animal

Animal (HMDB: HMDB0040405)

Exogenous

Food

Food (HMDB: HMDB0040405)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040405)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040405)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040405)

Lipid metabolism pathway (HMDB: HMDB0040405)

Cellular process

Cell signaling (HMDB: HMDB0040405)

Biochemical process

Lipid transport (HMDB: HMDB0040405)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040405)

Molecular messenger

Signaling molecule (HMDB: HMDB0040405)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040405)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 211 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.19	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.55 m³·mol⁻¹	ChemAxon
Polarizability	70.13 Å³	ChemAxon
Number of Rings	5	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]+	245.895	31661259
DarkChem	[M-H]-	230.832	31661259
DeepCCS	[M-2H]-	271.484	30932474
DeepCCS	[M+Na]+	246.663	30932474
AllCCS	[M+H]+	246.4	32859911
AllCCS	[M+H-H2O]+	245.6	32859911
AllCCS	[M+NH4]+	247.0	32859911
AllCCS	[M+Na]+	247.2	32859911
AllCCS	[M-H]-	233.5	32859911
AllCCS	[M+Na-2H]-	237.7	32859911
AllCCS	[M+HCOO]-	242.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate	CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	3854.8	Standard polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate	CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	4465.1	Standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate	CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	5092.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #1	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5190.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #2	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5216.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #3	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5228.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #4	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5232.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #5	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5226.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #6	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5220.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #7	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5196.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TMS,isomer #8	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5185.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #1	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5126.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #10	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5150.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #11	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5232.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #12	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5226.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #13	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5236.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #14	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5180.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #15	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5142.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #16	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5142.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #17	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5230.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #18	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5216.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #19	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5168.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #2	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5078.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #20	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5130.4	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #21	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5128.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #22	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5237.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #23	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5166.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #24	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5128.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #25	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5130.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #26	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5129.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #27	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5080.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #28	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5073.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #3	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5081.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #4	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5178.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #5	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5174.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #6	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5153.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #7	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5163.4	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #8	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5183.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TMS,isomer #9	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5146.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #1	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	4922.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #10	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4915.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #11	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4937.4	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #12	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4980.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #13	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4977.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #14	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4936.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #15	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4959.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #16	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5089.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #17	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5060.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #18	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5098.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #19	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5053.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #2	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	4881.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #20	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5056.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #21	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5063.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #22	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4988.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #23	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4952.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #24	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5069.4	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #25	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5055.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #26	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5077.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #27	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4954.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #28	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5030.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #29	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5019.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #3	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5000.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #30	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5037.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #31	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5047.4	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #32	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5034.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #33	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5054.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #34	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5141.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #35	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5146.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #36	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5156.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #37	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4994.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #38	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4953.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #39	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5044.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #4	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5005.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #40	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5042.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #41	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4953.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #42	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5007.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #43	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5005.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #44	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5021.4	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #45	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5019.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #46	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5152.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #47	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4957.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #48	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4922.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #49	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5050.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #5	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4961.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #50	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4920.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #51	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5015.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #52	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5027.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #53	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4973.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #54	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4933.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #55	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4934.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #56	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	4912.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #6	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4985.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #7	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O[Si](C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	4877.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #8	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4951.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,3TMS,isomer #9	C/C(CC(O[Si](C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4958.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #1	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5410.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #2	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5421.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #3	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5460.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #4	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5461.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #5	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5458.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #6	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5439.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #7	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5407.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,1TBDMS,isomer #8	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5410.9	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #1	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5560.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #10	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5573.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #11	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5658.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #12	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5656.3	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #13	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5661.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #14	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5626.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #15	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5593.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #16	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5607.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #17	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5689.7	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #18	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5677.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #19	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5615.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #2	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5516.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #20	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5579.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #21	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5592.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #22	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5695.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #23	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5613.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #24	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5579.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #25	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5593.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #26	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5567.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #27	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5536.1	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #28	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5525.8	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #3	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5535.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #4	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5593.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #5	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5621.0	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #6	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5604.5	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #7	C/C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5607.2	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #8	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5594.6	Semi standard non polar	33892256
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate,2TBDMS,isomer #9	C/C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3C(O)CC12C)=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5558.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1502295000-08ef7633841144c570db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Positive-QTOF	splash10-0pi0-0100907000-419482a7cf7374d1aea3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Positive-QTOF	splash10-0pbl-0105902000-dd68d891dc641d82ea53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Positive-QTOF	splash10-0bta-2305901000-7a6de9e9eba446a43f87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Negative-QTOF	splash10-0a4r-0100908000-682b21e8f205eea659cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Negative-QTOF	splash10-0a4i-2300902000-e72e3b3e4b4ffdabf780	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Negative-QTOF	splash10-054o-8201900000-53a2d82ddbaaa0baf28d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Positive-QTOF	splash10-0a4i-0314902000-bdca384489f2df36840f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Positive-QTOF	splash10-052o-0305901000-a2f77354aa2af1adec80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Positive-QTOF	splash10-02cs-4945200000-3d9a5673e17153e6d015	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Negative-QTOF	splash10-000i-0400309000-171ef70ebbe5f6f97bbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Negative-QTOF	splash10-000i-1113914000-9097bf059276a4730e3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Negative-QTOF	splash10-06uu-5403900000-1b29c93b5121ab2949a8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020137

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

131752816

PDB ID

Not Available

ChEBI ID

184191

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 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate (HMDB0040405)

MOL for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D MOL for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D SDF for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D-SDF for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

PDB for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D PDB for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

SMILES for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

INCHI for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

Structure for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D Structure for HMDB0040405 (26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra