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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:56:46 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040406

Secondary Accession Numbers

HMDB40406

Metabolite Identification

Common Name

26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate

Description

26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate.

Structure

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

  Mrv0541 05061311492D          

 59 64  0  0  0  0            999 V2000
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  8  7  1  0  0  0  0
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M  END

HMDB0040406
     RDKit          3D
26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
125130  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061311492D          

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M  END
> <DATABASE_ID>
HMDB0040406

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17-

> <INCHI_KEY>
CRRPFFTZRFACDM-ZCXUNETKSA-N

> <FORMULA>
C42H66O17

> <MOLECULAR_WEIGHT>
842.9632

> <EXACT_MASS>
842.430000686

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
88.57194776481732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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>
-0.46

> <JCHEM_LOGP>
-1.1432162423333343

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.697382673462783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088752481046036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846706124604802

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
206.11860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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

$$$$

HMDB0040406
     RDKit          3D
26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
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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      24.562  -0.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.021   9.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.401   2.088   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.879   1.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.824   2.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.036  -0.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.408   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.496  10.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.821   3.515   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.915  11.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.766   4.731   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.390  11.652   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.185   6.157   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.444  10.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.660   6.368   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.244   4.147   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.025   9.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.715   5.152   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      26.966  11.020   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.091  -1.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.989  -0.927   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.381   1.357   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      24.860  12.657   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.291   4.520   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.809  13.079   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.131   7.373   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.919  10.647   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.718   4.358   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.456   0.873   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      23.550   8.799   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.295   3.725   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.080   7.794   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      19.189   5.363   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7    8   21                                                       
CONECT    8    7   23                                                       
CONECT    9   10   24                                                       
CONECT   10    9   25                                                       
CONECT   11   17   26                                                       
CONECT   12   21   22                                                       
CONECT   13   22   30                                                       
CONECT   14   27   41                                                       
CONECT   15   28   43                                                       
CONECT   16   29   55                                                       
CONECT   17    1   11   18                                                  
CONECT   18    2   17   38                                                  
CONECT   19    3   24   26                                                  
CONECT   20    4   44   55                                                  
CONECT   21    7   12   42                                                  
CONECT   22   12   13   45                                                  
CONECT   23    8   25   31                                                  
CONECT   24    9   19   41                                                  
CONECT   25   10   23   41                                                  
CONECT   26   11   19   46                                                  
CONECT   27   14   31   47                                                  
CONECT   28   15   32   56                                                  
CONECT   29   16   33   57                                                  
CONECT   30   13   42   48                                                  
CONECT   31   23   27   42                                                  
CONECT   32   28   34   49                                                  
CONECT   33   29   35   50                                                  
CONECT   34   32   36   51                                                  
CONECT   35   33   37   52                                                  
CONECT   36   34   39   53                                                  
CONECT   37   35   40   58                                                  
CONECT   38   18   54   59                                                  
CONECT   39   36   56   58                                                  
CONECT   40   37   57   59                                                  
CONECT   41    5   14   24   25                                             
CONECT   42    6   21   30   31                                             
CONECT   43   15                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   30                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   38                                                            
CONECT   55   16   20                                                       
CONECT   56   28   39                                                       
CONECT   57   29   40                                                       
CONECT   58   37   39                                                       
CONECT   59   38   40                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0040406
HETATM    1  C1  UNL     1      -7.006  -4.997   4.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.063  -3.897   3.870  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.214  -4.101   2.974  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.117  -2.671   4.486  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.279  -1.590   4.185  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.478  -1.180   2.762  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.655  -0.089   2.417  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.652  -0.061   1.000  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.265  -1.364   0.615  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.086  -1.607  -0.127  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.445  -0.575  -0.404  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.715  -2.954  -0.498  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.594  -4.082  -0.079  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.628  -3.195  -1.182  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.346  -4.647  -1.505  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.668  -2.219  -1.700  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.669  -2.289  -0.993  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.256  -3.540  -1.135  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.618  -1.179  -1.395  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.891  -1.290  -2.845  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.699  -1.105  -0.440  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.600  -2.246  -0.200  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.500  -1.652   0.904  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.348  -0.149   0.807  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.567   0.630   1.017  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.364   1.897   1.838  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.676   2.617   1.972  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.706   2.462   1.184  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.988   3.232   1.401  1.00  0.00           C  
HETATM   30  C24 UNL     1      10.166   2.297   1.268  1.00  0.00           C  
HETATM   31  O7  UNL     1      11.092   2.541   2.309  1.00  0.00           O  
HETATM   32  C25 UNL     1       9.668   0.893   1.463  1.00  0.00           C  
HETATM   33  C26 UNL     1       8.738   0.491   0.325  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.250  -0.757   0.614  1.00  0.00           O  
HETATM   35  C27 UNL     1       7.695   1.523   0.035  1.00  0.00           C  
HETATM   36  C28 UNL     1       8.109   2.332  -1.206  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.320   1.053  -0.215  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.132   0.031  -1.276  1.00  0.00           C  
HETATM   39  O9  UNL     1       6.800   0.384  -2.473  1.00  0.00           O  
HETATM   40  C31 UNL     1       4.676  -0.111  -1.671  1.00  0.00           C  
HETATM   41  C32 UNL     1       3.695   0.034  -0.572  1.00  0.00           C  
HETATM   42  C33 UNL     1       2.875   1.284  -0.658  1.00  0.00           C  
HETATM   43  C34 UNL     1      -6.057   0.198   0.503  1.00  0.00           C  
HETATM   44  O10 UNL     1      -6.121   1.366  -0.258  1.00  0.00           O  
HETATM   45  C35 UNL     1      -6.675   1.219  -1.500  1.00  0.00           C  
HETATM   46  O11 UNL     1      -5.706   1.526  -2.453  1.00  0.00           O  
HETATM   47  C36 UNL     1      -5.074   2.730  -2.258  1.00  0.00           C  
HETATM   48  C37 UNL     1      -4.652   3.296  -3.623  1.00  0.00           C  
HETATM   49  O12 UNL     1      -5.753   3.492  -4.440  1.00  0.00           O  
HETATM   50  C38 UNL     1      -5.952   3.789  -1.639  1.00  0.00           C  
HETATM   51  O13 UNL     1      -5.681   3.948  -0.264  1.00  0.00           O  
HETATM   52  C39 UNL     1      -7.407   3.576  -1.910  1.00  0.00           C  
HETATM   53  O14 UNL     1      -8.115   4.391  -0.997  1.00  0.00           O  
HETATM   54  C40 UNL     1      -7.845   2.136  -1.770  1.00  0.00           C  
HETATM   55  O15 UNL     1      -8.359   1.757  -3.033  1.00  0.00           O  
HETATM   56  C41 UNL     1      -6.938   0.483   1.727  1.00  0.00           C  
HETATM   57  O16 UNL     1      -8.198   0.906   1.389  1.00  0.00           O  
HETATM   58  C42 UNL     1      -6.921  -0.747   2.582  1.00  0.00           C  
HETATM   59  O17 UNL     1      -7.431  -0.401   3.832  1.00  0.00           O  
HETATM   60  H1  UNL     1      -7.296  -5.530   3.340  1.00  0.00           H  
HETATM   61  H2  UNL     1      -6.534  -5.726   4.942  1.00  0.00           H  
HETATM   62  H3  UNL     1      -7.948  -4.574   4.695  1.00  0.00           H  
HETATM   63  H4  UNL     1      -5.532  -0.742   4.857  1.00  0.00           H  
HETATM   64  H5  UNL     1      -4.234  -1.913   4.368  1.00  0.00           H  
HETATM   65  H6  UNL     1      -5.319  -2.008   2.058  1.00  0.00           H  
HETATM   66  H7  UNL     1      -3.927   0.696   0.634  1.00  0.00           H  
HETATM   67  H8  UNL     1      -4.618  -3.698   0.187  1.00  0.00           H  
HETATM   68  H9  UNL     1      -3.189  -4.464   0.883  1.00  0.00           H  
HETATM   69  H10 UNL     1      -3.677  -4.891  -0.798  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.454  -4.758  -2.148  1.00  0.00           H  
HETATM   71  H12 UNL     1      -1.219  -5.254  -0.612  1.00  0.00           H  
HETATM   72  H13 UNL     1      -2.203  -4.973  -2.165  1.00  0.00           H  
HETATM   73  H14 UNL     1      -0.981  -1.206  -1.861  1.00  0.00           H  
HETATM   74  H15 UNL     1      -0.424  -2.605  -2.758  1.00  0.00           H  
HETATM   75  H16 UNL     1       0.420  -2.204   0.107  1.00  0.00           H  
HETATM   76  H17 UNL     1       1.012  -4.154  -0.370  1.00  0.00           H  
HETATM   77  H18 UNL     1       1.001  -0.232  -1.275  1.00  0.00           H  
HETATM   78  H19 UNL     1       0.955  -1.348  -3.468  1.00  0.00           H  
HETATM   79  H20 UNL     1       2.415  -2.247  -3.034  1.00  0.00           H  
HETATM   80  H21 UNL     1       2.566  -0.494  -3.240  1.00  0.00           H  
HETATM   81  H22 UNL     1       2.210  -0.893   0.573  1.00  0.00           H  
HETATM   82  H23 UNL     1       4.175  -2.623  -1.043  1.00  0.00           H  
HETATM   83  H24 UNL     1       3.070  -3.117   0.241  1.00  0.00           H  
HETATM   84  H25 UNL     1       5.518  -2.020   0.869  1.00  0.00           H  
HETATM   85  H26 UNL     1       4.073  -1.977   1.888  1.00  0.00           H  
HETATM   86  H27 UNL     1       3.548   0.183   1.529  1.00  0.00           H  
HETATM   87  H28 UNL     1       6.286   0.008   1.628  1.00  0.00           H  
HETATM   88  H29 UNL     1       5.030   1.658   2.868  1.00  0.00           H  
HETATM   89  H30 UNL     1       4.652   2.600   1.407  1.00  0.00           H  
HETATM   90  H31 UNL     1       6.749   3.316   2.795  1.00  0.00           H  
HETATM   91  H32 UNL     1       9.119   4.079   0.745  1.00  0.00           H  
HETATM   92  H33 UNL     1       8.991   3.636   2.450  1.00  0.00           H  
HETATM   93  H34 UNL     1      10.680   2.369   0.311  1.00  0.00           H  
HETATM   94  H35 UNL     1      11.089   3.544   2.397  1.00  0.00           H  
HETATM   95  H36 UNL     1      10.528   0.185   1.410  1.00  0.00           H  
HETATM   96  H37 UNL     1       9.186   0.742   2.451  1.00  0.00           H  
HETATM   97  H38 UNL     1       9.387   0.394  -0.571  1.00  0.00           H  
HETATM   98  H39 UNL     1       8.440  -1.034   1.524  1.00  0.00           H  
HETATM   99  H40 UNL     1       8.673   1.611  -1.851  1.00  0.00           H  
HETATM  100  H41 UNL     1       8.818   3.134  -0.980  1.00  0.00           H  
HETATM  101  H42 UNL     1       7.238   2.779  -1.699  1.00  0.00           H  
HETATM  102  H43 UNL     1       5.762   1.971  -0.588  1.00  0.00           H  
HETATM  103  H44 UNL     1       6.507  -0.973  -1.029  1.00  0.00           H  
HETATM  104  H45 UNL     1       7.348  -0.330  -2.832  1.00  0.00           H  
HETATM  105  H46 UNL     1       4.631  -1.059  -2.245  1.00  0.00           H  
HETATM  106  H47 UNL     1       4.470   0.707  -2.418  1.00  0.00           H  
HETATM  107  H48 UNL     1       2.345   1.276  -1.640  1.00  0.00           H  
HETATM  108  H49 UNL     1       3.406   2.226  -0.601  1.00  0.00           H  
HETATM  109  H50 UNL     1       2.089   1.319   0.153  1.00  0.00           H  
HETATM  110  H51 UNL     1      -6.479  -0.647  -0.066  1.00  0.00           H  
HETATM  111  H52 UNL     1      -6.994   0.181  -1.713  1.00  0.00           H  
HETATM  112  H53 UNL     1      -4.134   2.564  -1.696  1.00  0.00           H  
HETATM  113  H54 UNL     1      -4.194   4.285  -3.437  1.00  0.00           H  
HETATM  114  H55 UNL     1      -3.887   2.646  -4.100  1.00  0.00           H  
HETATM  115  H56 UNL     1      -5.850   4.454  -4.710  1.00  0.00           H  
HETATM  116  H57 UNL     1      -5.703   4.804  -2.072  1.00  0.00           H  
HETATM  117  H58 UNL     1      -4.703   4.053  -0.189  1.00  0.00           H  
HETATM  118  H59 UNL     1      -7.632   4.000  -2.908  1.00  0.00           H  
HETATM  119  H60 UNL     1      -8.574   3.806  -0.342  1.00  0.00           H  
HETATM  120  H61 UNL     1      -8.683   2.022  -1.069  1.00  0.00           H  
HETATM  121  H62 UNL     1      -9.184   2.304  -3.160  1.00  0.00           H  
HETATM  122  H63 UNL     1      -6.408   1.285   2.292  1.00  0.00           H  
HETATM  123  H64 UNL     1      -8.569   1.474   2.111  1.00  0.00           H  
HETATM  124  H65 UNL     1      -7.534  -1.576   2.150  1.00  0.00           H  
HETATM  125  H66 UNL     1      -8.303  -0.854   3.961  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   63   64
CONECT    6    7   58   65
CONECT    7    8
CONECT    8    9   43   66
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   14
CONECT   13   67   68   69
CONECT   14   15   16
CONECT   15   70   71   72
CONECT   16   17   73   74
CONECT   17   18   19   75
CONECT   18   76
CONECT   19   20   21   77
CONECT   20   78   79   80
CONECT   21   22   41   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   41   86
CONECT   25   26   37   87
CONECT   26   27   88   89
CONECT   27   28   28   90
CONECT   28   29   35
CONECT   29   30   91   92
CONECT   30   31   32   93
CONECT   31   94
CONECT   32   33   95   96
CONECT   33   34   35   97
CONECT   34   98
CONECT   35   36   37
CONECT   36   99  100  101
CONECT   37   38  102
CONECT   38   39   40  103
CONECT   39  104
CONECT   40   41  105  106
CONECT   41   42
CONECT   42  107  108  109
CONECT   43   44   56  110
CONECT   44   45
CONECT   45   46   54  111
CONECT   46   47
CONECT   47   48   50  112
CONECT   48   49  113  114
CONECT   49  115
CONECT   50   51   52  116
CONECT   51  117
CONECT   52   53   54  118
CONECT   53  119
CONECT   54   55  120
CONECT   55  121
CONECT   56   57   58  122
CONECT   57  123
CONECT   58   59  124
CONECT   59  125
END

HMDB0040406
     RDKit          3D
26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
125130  0  0  0  0  0  0  0  0999 V2000
   -7.0057   -4.9973    4.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   -3.8973    3.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -4.1011    2.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -2.6715    4.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -1.5899    4.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -1.1803    2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -0.0887    2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -0.0608    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -1.3644    0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.6073   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -0.5755   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.9539   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -4.0823   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -3.1949   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -4.6472   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -2.2189   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -2.2890   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -3.5401   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.1792   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -1.2895   -2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -1.1048   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -2.2463   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.6518    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.1488    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.6297    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    1.8973    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    2.6174    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    2.4619    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9885    3.2318    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1658    2.2966    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0917    2.5409    2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680    0.8926    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7381    0.4913    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -0.7570    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952    1.5227    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.3321   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    1.0528   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.0311   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    0.3835   -2.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.1111   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.0342   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    1.2839   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    0.1978    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1212    1.3657   -0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745    1.2188   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056    1.5257   -2.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    2.7300   -2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    3.2956   -3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    3.4925   -4.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    3.7886   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811    3.9483   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071    3.5760   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150    4.3913   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8448    2.1358   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3594    1.7573   -3.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384    0.4827    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979    0.9063    1.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9211   -0.7469    2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4312   -0.4015    3.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -5.5302    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336   -5.7260    4.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9481   -4.5737    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -0.7423    4.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4697    0.7070   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.2764   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.2265   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.3190    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.6473   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9942    0.1815   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    2.5640   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    4.2849   -3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    2.6460   -4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505    4.4542   -4.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    4.8037   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034    4.0525   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6324    3.9996   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5742    3.8061   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6828    2.0215   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1836    2.3038   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079    1.2846    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5692    1.4740    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340   -1.5757    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3031   -0.8538    3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-Oic acid	Generator
6-[(Acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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

C₄₂H₆₆O₁₇

Average Molecular Weight

842.9632

Monoisotopic Molecular Weight

842.430000686

IUPAC Name

6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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

CAS Registry Number

155510-76-2

SMILES

CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C

InChI Identifier

InChI=1S/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17-

InChI Key

CRRPFFTZRFACDM-ZCXUNETKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Steroidal glycoside
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
1-hydroxysteroid
11-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
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: HMDB0040406)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0040406)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040406)

Source

Endogenous

Endogenous (HMDB: HMDB0040406)

Plant

Plant (HMDB: HMDB0040406)

Animal

Animal (HMDB: HMDB0040406)

Exogenous

Food

Food (HMDB: HMDB0040406)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040406)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040406)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040406)

Lipid metabolism pathway (HMDB: HMDB0040406)

Cellular process

Cell signaling (HMDB: HMDB0040406)

Biochemical process

Lipid transport (HMDB: HMDB0040406)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040406)

Molecular messenger

Signaling molecule (HMDB: HMDB0040406)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040406)

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	0.58 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-1.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	206.12 m³·mol⁻¹	ChemAxon
Polarizability	88.57 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M-2H]-	318.269	30932474
DeepCCS	[M+Na]+	292.334	30932474
AllCCS	[M+H]+	273.6	32859911
AllCCS	[M+H-H2O]+	273.7	32859911
AllCCS	[M+NH4]+	273.4	32859911
AllCCS	[M+Na]+	273.4	32859911
AllCCS	[M-H]-	261.1	32859911
AllCCS	[M+Na-2H]-	267.1	32859911
AllCCS	[M+HCOO]-	273.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate	CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	4452.7	Standard polar	33892256
26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate	CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	5206.5	Standard non polar	33892256
26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate	CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	6174.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Positive-QTOF	splash10-0a6r-0000904060-29772f0668a0c308bd61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Positive-QTOF	splash10-0bt9-0004906020-1f90ed11d45420d836f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Positive-QTOF	splash10-0bt9-1142904000-b837b6cbf9230cf4af94	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Negative-QTOF	splash10-0a4i-9300805260-ae9e9f861fb25307fe6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Negative-QTOF	splash10-0a6r-9400504010-4d75d3bf00298f9a905b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Negative-QTOF	splash10-0a6r-9500201000-5c7d2e043ff59b9cfac3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Negative-QTOF	splash10-006x-2108200590-e08011918629fae9a587	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Negative-QTOF	splash10-0a4i-9103700820-d4ab9cd524da4e3ec7dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Negative-QTOF	splash10-052f-9201212200-921eed2d13cc0bda5090	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 10V, Positive-QTOF	splash10-052f-0218911180-b1dea9a4322fd00db3b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 20V, Positive-QTOF	splash10-0006-0203900010-15004484be87c12f185e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate 40V, Positive-QTOF	splash10-07f9-1943221200-104e7960d1527c5dff81	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB020138

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

131752817

PDB ID

Not Available

ChEBI ID

189991

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-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate (HMDB0040406)

MOL for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D MOL for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D SDF for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D-SDF for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

PDB for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D PDB for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

SMILES for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

INCHI for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

Structure for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

3D Structure for HMDB0040406 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra