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Showing metabocard for 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester (HMDB0040402)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:56:15 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040402
Secondary Accession Numbers
  • HMDB40402
Metabolite Identification
Common Name1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
Description1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 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 small amount of articles have been published on 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester.
Structure
Data?1563863546
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv0541 05061311492D          

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M  END
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3D MOL for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

HMDB0040402
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
171178  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv0541 05061311492D          

 83 90  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040402

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H88O27/c1-21(14-32(61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6)22(2)50(73)83-54-49(43(68)40(65)35(79-54)19-74-24(4)59)82-53-47(72)44(69)48(36(80-53)20-75-25(5)60)81-52-46(71)42(67)39(64)34(18-58)78-52/h8,23,27-49,51-54,57-58,61-72H,9-20H2,1-7H3/b22-21-

> <INCHI_KEY>
HVFSJXUIRWUHRG-DQRAZIAOSA-N

> <FORMULA>
C56H88O27

> <MOLECULAR_WEIGHT>
1193.2817

> <EXACT_MASS>
1192.55129761

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
123.63925208223596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-2.9349973263333307

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.183815907430045

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750326187107884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6494023343121293

> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000002

> <JCHEM_REFRACTIVITY>
278.50419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

HMDB0040402
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
171178  0  0  0  0  0  0  0  0999 V2000
   -8.0592   -4.5249   -2.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1339   -0.7224    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

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      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.349   4.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.561   8.726   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.648  18.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.759  -5.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.071  11.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.977  10.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.808  15.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.506   9.942   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.702  17.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.752  -3.846   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.491  13.120   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.502  10.736   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.389  13.962   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.268  -4.117   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.436  14.336   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.447  11.952   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.261  -2.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.856  15.762   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.973  11.741   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.495  12.325   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.737  -1.492   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.330  15.973   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.549  11.109   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.914  13.752   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.553  10.315   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.222  -1.221   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.385  14.757   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.024  11.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.608   9.099   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.282  -6.472   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      26.597  11.483   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.925  11.368   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      14.177  17.237   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -3.791  -5.566   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      26.961  14.125   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.867  13.379   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.777  -3.211   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.801  16.978   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      15.918  12.957   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.020  12.115   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      22.750  17.399   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      20.130   9.683   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.031   9.731   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.283  15.600   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.229  -2.398   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      22.965  13.330   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      13.082   9.310   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      17.443  12.747   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      20.859  14.967   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      17.079  10.104   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      15.188   7.673   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8    9   26                                                       
CONECT    9    8   28                                                       
CONECT   10   11   29                                                       
CONECT   11   10   30                                                       
CONECT   12   13   31                                                       
CONECT   13   12   55                                                       
CONECT   14   21   32                                                       
CONECT   15   26   27                                                       
CONECT   16   27   37                                                       
CONECT   17   33   57                                                       
CONECT   18   34   58                                                       
CONECT   19   35   74                                                       
CONECT   20   36   75                                                       
CONECT   21    1   14   22                                                  
CONECT   22    2   21   50                                                  
CONECT   23    3   29   32                                                  
CONECT   24    4   59   74                                                  
CONECT   25    5   60   75                                                  
CONECT   26    8   15   56                                                  
CONECT   27   15   16   76                                                  
CONECT   28    9   30   31                                                  
CONECT   29   10   23   55                                                  
CONECT   30   11   28   55                                                  
CONECT   31   12   28   56                                                  
CONECT   32   14   23   61                                                  
CONECT   33   17   38   77                                                  
CONECT   34   18   39   78                                                  
CONECT   35   19   40   79                                                  
CONECT   36   20   48   80                                                  
CONECT   37   16   56   62                                                  
CONECT   38   33   41   63                                                  
CONECT   39   34   42   64                                                  
CONECT   40   35   43   65                                                  
CONECT   41   38   45   66                                                  
CONECT   42   39   46   67                                                  
CONECT   43   40   49   68                                                  
CONECT   44   47   48   69                                                  
CONECT   45   41   51   70                                                  
CONECT   46   42   52   71                                                  
CONECT   47   44   53   72                                                  
CONECT   48   36   44   81                                                  
CONECT   49   43   54   82                                                  
CONECT   50   22   73   83                                                  
CONECT   51   45   76   77                                                  
CONECT   52   46   78   81                                                  
CONECT   53   47   80   82                                                  
CONECT   54   49   79   83                                                  
CONECT   55    6   13   29   30                                             
CONECT   56    7   26   31   37                                             
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   32                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   45                                                            
CONECT   71   46                                                            
CONECT   72   47                                                            
CONECT   73   50                                                            
CONECT   74   19   24                                                       
CONECT   75   20   25                                                       
CONECT   76   27   51                                                       
CONECT   77   33   51                                                       
CONECT   78   34   52                                                       
CONECT   79   35   54                                                       
CONECT   80   36   53                                                       
CONECT   81   48   52                                                       
CONECT   82   49   53                                                       
CONECT   83   50   54                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END
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3D PDB for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

COMPND    HMDB0040402
HETATM    1  C1  UNL     1      -8.059  -4.525  -2.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.015  -3.927  -3.228  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.884  -4.359  -4.391  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.230  -2.909  -2.707  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.232  -2.318  -3.487  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.503  -1.214  -2.783  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.962  -1.742  -1.604  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.280  -0.812  -0.904  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.623   0.052  -1.746  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.468   0.786  -1.504  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.007   0.669  -0.377  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.950   1.596  -2.587  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.601   1.514  -3.963  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.060   2.437  -2.528  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.428   3.165  -3.810  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.717   2.759  -1.285  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.229   2.452  -1.208  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.743   3.204  -2.307  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.742   3.062   0.076  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.429   4.576  -0.097  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.143   2.994   0.431  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.006   3.657  -0.666  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.746   2.465  -1.260  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.122   1.777   0.061  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.868   0.560  -0.043  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.585   0.415  -1.384  1.00  0.00           C  
HETATM   27  C21 UNL     1       8.579  -0.717  -1.220  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.368  -1.698  -0.394  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.357  -2.786  -0.246  1.00  0.00           C  
HETATM   30  C24 UNL     1      10.029  -2.447   1.104  1.00  0.00           C  
HETATM   31  O7  UNL     1      10.903  -1.394   0.742  1.00  0.00           O  
HETATM   32  C25 UNL     1      12.244  -1.691   0.986  1.00  0.00           C  
HETATM   33  O8  UNL     1      12.714  -0.683   1.794  1.00  0.00           O  
HETATM   34  C26 UNL     1      14.059  -0.634   2.028  1.00  0.00           C  
HETATM   35  C27 UNL     1      14.342   0.511   2.974  1.00  0.00           C  
HETATM   36  O9  UNL     1      13.729   0.390   4.201  1.00  0.00           O  
HETATM   37  C28 UNL     1      14.747  -0.290   0.710  1.00  0.00           C  
HETATM   38  O10 UNL     1      14.387   0.986   0.322  1.00  0.00           O  
HETATM   39  C29 UNL     1      14.398  -1.337  -0.306  1.00  0.00           C  
HETATM   40  O11 UNL     1      14.737  -0.803  -1.572  1.00  0.00           O  
HETATM   41  C30 UNL     1      12.947  -1.678  -0.349  1.00  0.00           C  
HETATM   42  O12 UNL     1      12.829  -3.013  -0.832  1.00  0.00           O  
HETATM   43  C31 UNL     1       9.079  -2.006   2.155  1.00  0.00           C  
HETATM   44  C32 UNL     1       7.660  -1.785   1.868  1.00  0.00           C  
HETATM   45  O13 UNL     1       6.892  -2.752   2.577  1.00  0.00           O  
HETATM   46  C33 UNL     1       7.170  -1.808   0.461  1.00  0.00           C  
HETATM   47  C34 UNL     1       6.387  -3.108   0.181  1.00  0.00           C  
HETATM   48  C35 UNL     1       6.134  -0.722   0.141  1.00  0.00           C  
HETATM   49  C36 UNL     1       5.013  -0.717   1.075  1.00  0.00           C  
HETATM   50  C37 UNL     1       4.193   0.535   1.138  1.00  0.00           C  
HETATM   51  C38 UNL     1       4.861   1.803   0.895  1.00  0.00           C  
HETATM   52  C39 UNL     1       5.424   2.182   2.314  1.00  0.00           C  
HETATM   53  C40 UNL     1      -4.493   0.093  -0.254  1.00  0.00           C  
HETATM   54  O14 UNL     1      -5.262  -0.609   0.418  1.00  0.00           O  
HETATM   55  C41 UNL     1      -6.029  -1.311   1.093  1.00  0.00           C  
HETATM   56  O15 UNL     1      -7.181  -1.878   0.544  1.00  0.00           O  
HETATM   57  C42 UNL     1      -8.163  -0.904   0.231  1.00  0.00           C  
HETATM   58  C43 UNL     1      -9.071  -1.531  -0.809  1.00  0.00           C  
HETATM   59  O16 UNL     1     -10.117  -0.672  -1.226  1.00  0.00           O  
HETATM   60  C44 UNL     1      -9.870   0.537  -1.834  1.00  0.00           C  
HETATM   61  C45 UNL     1     -11.015   1.411  -2.250  1.00  0.00           C  
HETATM   62  O17 UNL     1      -8.712   0.961  -2.065  1.00  0.00           O  
HETATM   63  C46 UNL     1      -8.960  -0.526   1.423  1.00  0.00           C  
HETATM   64  O18 UNL     1     -10.100  -1.257   1.540  1.00  0.00           O  
HETATM   65  C47 UNL     1     -11.177  -0.586   2.055  1.00  0.00           C  
HETATM   66  O19 UNL     1     -12.107  -0.194   1.040  1.00  0.00           O  
HETATM   67  C48 UNL     1     -13.070   0.624   1.651  1.00  0.00           C  
HETATM   68  C49 UNL     1     -13.844   1.458   0.694  1.00  0.00           C  
HETATM   69  O20 UNL     1     -14.787   2.253   1.331  1.00  0.00           O  
HETATM   70  C50 UNL     1     -13.952  -0.198   2.553  1.00  0.00           C  
HETATM   71  O21 UNL     1     -14.157   0.399   3.778  1.00  0.00           O  
HETATM   72  C51 UNL     1     -13.332  -1.573   2.747  1.00  0.00           C  
HETATM   73  O22 UNL     1     -13.984  -2.324   3.705  1.00  0.00           O  
HETATM   74  C52 UNL     1     -11.870  -1.367   3.112  1.00  0.00           C  
HETATM   75  O23 UNL     1     -11.804  -0.687   4.321  1.00  0.00           O  
HETATM   76  C53 UNL     1      -7.972  -0.864   2.614  1.00  0.00           C  
HETATM   77  O24 UNL     1      -8.405  -0.297   3.775  1.00  0.00           O  
HETATM   78  C54 UNL     1      -6.701  -0.242   2.132  1.00  0.00           C  
HETATM   79  O25 UNL     1      -6.794   0.964   1.520  1.00  0.00           O  
HETATM   80  C55 UNL     1      -4.924   0.881  -1.419  1.00  0.00           C  
HETATM   81  O26 UNL     1      -4.012   1.854  -1.793  1.00  0.00           O  
HETATM   82  C56 UNL     1      -5.231   0.045  -2.642  1.00  0.00           C  
HETATM   83  O27 UNL     1      -5.083   0.804  -3.825  1.00  0.00           O  
HETATM   84  H1  UNL     1      -8.103  -5.627  -2.492  1.00  0.00           H  
HETATM   85  H2  UNL     1      -9.032  -4.100  -2.672  1.00  0.00           H  
HETATM   86  H3  UNL     1      -7.814  -4.283  -1.310  1.00  0.00           H  
HETATM   87  H4  UNL     1      -4.553  -3.124  -3.846  1.00  0.00           H  
HETATM   88  H5  UNL     1      -5.649  -1.879  -4.428  1.00  0.00           H  
HETATM   89  H6  UNL     1      -3.568  -1.069  -3.425  1.00  0.00           H  
HETATM   90  H7  UNL     1      -2.795  -1.166  -0.006  1.00  0.00           H  
HETATM   91  H8  UNL     1      -2.185   2.467  -4.041  1.00  0.00           H  
HETATM   92  H9  UNL     1      -2.284   0.687  -4.065  1.00  0.00           H  
HETATM   93  H10 UNL     1      -0.831   1.445  -4.755  1.00  0.00           H  
HETATM   94  H11 UNL     1       0.933   4.129  -3.590  1.00  0.00           H  
HETATM   95  H12 UNL     1      -0.460   3.419  -4.410  1.00  0.00           H  
HETATM   96  H13 UNL     1       1.041   2.484  -4.465  1.00  0.00           H  
HETATM   97  H14 UNL     1       0.295   2.331  -0.382  1.00  0.00           H  
HETATM   98  H15 UNL     1       0.662   3.900  -1.201  1.00  0.00           H  
HETATM   99  H16 UNL     1       2.460   1.422  -1.404  1.00  0.00           H  
HETATM  100  H17 UNL     1       3.097   2.633  -3.008  1.00  0.00           H  
HETATM  101  H18 UNL     1       2.058   2.792   0.947  1.00  0.00           H  
HETATM  102  H19 UNL     1       1.469   4.852   0.357  1.00  0.00           H  
HETATM  103  H20 UNL     1       3.198   5.184   0.455  1.00  0.00           H  
HETATM  104  H21 UNL     1       2.398   4.859  -1.164  1.00  0.00           H  
HETATM  105  H22 UNL     1       4.218   3.844   1.244  1.00  0.00           H  
HETATM  106  H23 UNL     1       4.469   4.257  -1.365  1.00  0.00           H  
HETATM  107  H24 UNL     1       5.807   4.307  -0.206  1.00  0.00           H  
HETATM  108  H25 UNL     1       5.167   1.851  -1.933  1.00  0.00           H  
HETATM  109  H26 UNL     1       6.631   2.842  -1.799  1.00  0.00           H  
HETATM  110  H27 UNL     1       6.857   2.562   0.474  1.00  0.00           H  
HETATM  111  H28 UNL     1       7.694   0.544   0.733  1.00  0.00           H  
HETATM  112  H29 UNL     1       8.165   1.329  -1.548  1.00  0.00           H  
HETATM  113  H30 UNL     1       6.961   0.183  -2.217  1.00  0.00           H  
HETATM  114  H31 UNL     1       9.459  -0.659  -1.824  1.00  0.00           H  
HETATM  115  H32 UNL     1       8.963  -3.789  -0.143  1.00  0.00           H  
HETATM  116  H33 UNL     1      10.095  -2.783  -1.070  1.00  0.00           H  
HETATM  117  H34 UNL     1      10.678  -3.260   1.446  1.00  0.00           H  
HETATM  118  H35 UNL     1      12.351  -2.700   1.452  1.00  0.00           H  
HETATM  119  H36 UNL     1      14.495  -1.558   2.482  1.00  0.00           H  
HETATM  120  H37 UNL     1      15.448   0.629   3.117  1.00  0.00           H  
HETATM  121  H38 UNL     1      14.000   1.468   2.519  1.00  0.00           H  
HETATM  122  H39 UNL     1      12.896   0.913   4.208  1.00  0.00           H  
HETATM  123  H40 UNL     1      15.850  -0.283   0.871  1.00  0.00           H  
HETATM  124  H41 UNL     1      15.101   1.663   0.521  1.00  0.00           H  
HETATM  125  H42 UNL     1      15.011  -2.252  -0.194  1.00  0.00           H  
HETATM  126  H43 UNL     1      14.710  -1.496  -2.277  1.00  0.00           H  
HETATM  127  H44 UNL     1      12.372  -0.988  -1.019  1.00  0.00           H  
HETATM  128  H45 UNL     1      13.480  -3.547  -0.285  1.00  0.00           H  
HETATM  129  H46 UNL     1       9.148  -2.808   2.971  1.00  0.00           H  
HETATM  130  H47 UNL     1       9.522  -1.110   2.738  1.00  0.00           H  
HETATM  131  H48 UNL     1       7.376  -0.800   2.381  1.00  0.00           H  
HETATM  132  H49 UNL     1       7.512  -3.369   3.068  1.00  0.00           H  
HETATM  133  H50 UNL     1       6.996  -4.002   0.260  1.00  0.00           H  
HETATM  134  H51 UNL     1       5.942  -3.079  -0.833  1.00  0.00           H  
HETATM  135  H52 UNL     1       5.605  -3.205   0.986  1.00  0.00           H  
HETATM  136  H53 UNL     1       5.746  -1.025  -0.882  1.00  0.00           H  
HETATM  137  H54 UNL     1       4.341  -1.590   0.797  1.00  0.00           H  
HETATM  138  H55 UNL     1       5.396  -1.026   2.093  1.00  0.00           H  
HETATM  139  H56 UNL     1       3.305   0.408   0.502  1.00  0.00           H  
HETATM  140  H57 UNL     1       3.716   0.490   2.176  1.00  0.00           H  
HETATM  141  H58 UNL     1       6.083   3.027   2.156  1.00  0.00           H  
HETATM  142  H59 UNL     1       4.531   2.517   2.875  1.00  0.00           H  
HETATM  143  H60 UNL     1       5.903   1.287   2.759  1.00  0.00           H  
HETATM  144  H61 UNL     1      -3.756   0.675   0.389  1.00  0.00           H  
HETATM  145  H62 UNL     1      -5.699  -1.986   1.953  1.00  0.00           H  
HETATM  146  H63 UNL     1      -7.655  -0.071  -0.298  1.00  0.00           H  
HETATM  147  H64 UNL     1      -9.417  -2.543  -0.568  1.00  0.00           H  
HETATM  148  H65 UNL     1      -8.431  -1.653  -1.731  1.00  0.00           H  
HETATM  149  H66 UNL     1     -11.878   0.848  -2.616  1.00  0.00           H  
HETATM  150  H67 UNL     1     -11.340   2.035  -1.382  1.00  0.00           H  
HETATM  151  H68 UNL     1     -10.652   2.126  -3.016  1.00  0.00           H  
HETATM  152  H69 UNL     1      -9.043   0.559   1.551  1.00  0.00           H  
HETATM  153  H70 UNL     1     -10.817   0.401   2.441  1.00  0.00           H  
HETATM  154  H71 UNL     1     -12.476   1.327   2.299  1.00  0.00           H  
HETATM  155  H72 UNL     1     -14.402   0.864  -0.070  1.00  0.00           H  
HETATM  156  H73 UNL     1     -13.146   2.134   0.149  1.00  0.00           H  
HETATM  157  H74 UNL     1     -15.614   2.384   0.784  1.00  0.00           H  
HETATM  158  H75 UNL     1     -14.939  -0.297   2.033  1.00  0.00           H  
HETATM  159  H76 UNL     1     -13.661   1.259   3.821  1.00  0.00           H  
HETATM  160  H77 UNL     1     -13.407  -2.105   1.774  1.00  0.00           H  
HETATM  161  H78 UNL     1     -14.827  -2.752   3.371  1.00  0.00           H  
HETATM  162  H79 UNL     1     -11.435  -2.388   3.269  1.00  0.00           H  
HETATM  163  H80 UNL     1     -12.412  -1.085   5.025  1.00  0.00           H  
HETATM  164  H81 UNL     1      -7.887  -1.949   2.600  1.00  0.00           H  
HETATM  165  H82 UNL     1      -8.857  -1.000   4.325  1.00  0.00           H  
HETATM  166  H83 UNL     1      -5.983  -0.181   2.948  1.00  0.00           H  
HETATM  167  H84 UNL     1      -6.178   1.666   1.854  1.00  0.00           H  
HETATM  168  H85 UNL     1      -5.840   1.468  -1.100  1.00  0.00           H  
HETATM  169  H86 UNL     1      -4.036   2.577  -1.107  1.00  0.00           H  
HETATM  170  H87 UNL     1      -6.324  -0.179  -2.596  1.00  0.00           H  
HETATM  171  H88 UNL     1      -5.224   1.778  -3.650  1.00  0.00           H  
CONECT    1    2   84   85   86
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   87   88
CONECT    6    7   82   89
CONECT    7    8
CONECT    8    9   53   90
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   14
CONECT   13   91   92   93
CONECT   14   15   16
CONECT   15   94   95   96
CONECT   16   17   97   98
CONECT   17   18   19   99
CONECT   18  100
CONECT   19   20   21  101
CONECT   20  102  103  104
CONECT   21   22   51  105
CONECT   22   23  106  107
CONECT   23   24  108  109
CONECT   24   25   51  110
CONECT   25   26   48  111
CONECT   26   27  112  113
CONECT   27   28   28  114
CONECT   28   29   46
CONECT   29   30  115  116
CONECT   30   31   43  117
CONECT   31   32
CONECT   32   33   41  118
CONECT   33   34
CONECT   34   35   37  119
CONECT   35   36  120  121
CONECT   36  122
CONECT   37   38   39  123
CONECT   38  124
CONECT   39   40   41  125
CONECT   40  126
CONECT   41   42  127
CONECT   42  128
CONECT   43   44  129  130
CONECT   44   45   46  131
CONECT   45  132
CONECT   46   47   48
CONECT   47  133  134  135
CONECT   48   49  136
CONECT   49   50  137  138
CONECT   50   51  139  140
CONECT   51   52
CONECT   52  141  142  143
CONECT   53   54   80  144
CONECT   54   55
CONECT   55   56   78  145
CONECT   56   57
CONECT   57   58   63  146
CONECT   58   59  147  148
CONECT   59   60
CONECT   60   61   62   62
CONECT   61  149  150  151
CONECT   63   64   76  152
CONECT   64   65
CONECT   65   66   74  153
CONECT   66   67
CONECT   67   68   70  154
CONECT   68   69  155  156
CONECT   69  157
CONECT   70   71   72  158
CONECT   71  159
CONECT   72   73   74  160
CONECT   73  161
CONECT   74   75  162
CONECT   75  163
CONECT   76   77   78  164
CONECT   77  165
CONECT   78   79  166
CONECT   79  167
CONECT   80   81   82  168
CONECT   81  169
CONECT   82   83  170
CONECT   83  171
END
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SMILES for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0040402 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

InChI=1S/C56H88O27/c1-21(14-32(61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6)22(2)50(73)83-54-49(43(68)40(65)35(79-54)19-74-24(4)59)82-53-47(72)44(69)48(36(80-53)20-75-25(5)60)81-52-46(71)42(67)39(64)34(18-58)78-52/h8,23,27-49,51-54,57-58,61-72H,9-20H2,1-7H3/b22-21-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
6-[(Acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoic acidGenerator
Chemical FormulaC56H88O27
Average Molecular Weight1193.2817
Monoisotopic Molecular Weight1192.55129761
IUPAC Name6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
Traditional Name6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
CAS Registry Number155520-08-4
SMILES
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C56H88O27/c1-21(14-32(61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6)22(2)50(73)83-54-49(43(68)40(65)35(79-54)19-74-24(4)59)82-53-47(72)44(69)48(36(80-53)20-75-25(5)60)81-52-46(71)42(67)39(64)34(18-58)78-52/h8,23,27-49,51-54,57-58,61-72H,9-20H2,1-7H3/b22-21-
InChI KeyHVFSJXUIRWUHRG-DQRAZIAOSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Ergostane-skeleton
  • Steroidal glycoside
  • Oligosaccharide
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 22-hydroxysteroid
  • Diterpenoid
  • 1-hydroxysteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Terpene glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Tricarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.08 g/LALOGPS
logP-0.97ALOGPS
logP-2.9ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area426.73 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity278.5 m³·mol⁻¹ChemAxon
Polarizability123.64 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-379.96330932474
DeepCCS[M+Na]+353.98330932474
AllCCS[M+H]+323.032859911
AllCCS[M+H-H2O]+323.632859911
AllCCS[M+NH4]+322.332859911
AllCCS[M+Na]+322.232859911
AllCCS[M-H]-300.432859911
AllCCS[M+Na-2H]-306.332859911
AllCCS[M+HCOO]-312.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 5.22 minutes32390414
Predicted by Siyang on May 30, 202216.6289 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.93 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid319.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3429.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid176.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid214.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid154.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid470.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid645.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)654.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1130.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid628.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1781.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid424.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate400.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA406.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water311.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Positive-QTOFsplash10-0bvi-6900218041-670752d4dd382a62efef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Positive-QTOFsplash10-08or-5402449082-0f8e99a623c87ef17e2f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Positive-QTOFsplash10-0bvi-4442709081-9a6774bc043017bdf1462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Negative-QTOFsplash10-0abc-9801013020-336efcc740063e2867cf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Negative-QTOFsplash10-0ab9-9502003020-bdbc3e8159a74b675c2b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Negative-QTOFsplash10-0ar0-9312002020-609d62b6db153ff8e8102017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Negative-QTOFsplash10-0006-1900020000-7ecd4c4b189fe87172952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Negative-QTOFsplash10-0a4i-6900010000-e05621cb244999bdee8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Negative-QTOFsplash10-0a4i-9400000000-10ffa518b3e1a0a677d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Positive-QTOFsplash10-01tm-2911433101-de864dc88e9e6d50ba7e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Positive-QTOFsplash10-004i-1912350001-03abb27f667500f8cade2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Positive-QTOFsplash10-01ox-5900100000-9ef091f09c8995fbec222021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020134
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752813
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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