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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->2)-6-acetyl-b-D-glucosyl] ester (HMDB0040400)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:55:58 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040400
Secondary Accession Numbers
  • HMDB40400
Metabolite Identification
Common Name1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[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->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 significant number 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->2)-6-acetyl-b-D-glucosyl] ester.
Structure
Data?1563863546
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv0541 05061311482D          

 69 75  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

HMDB0040400
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
145151  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv0541 05061311482D          

 69 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040400

> <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(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O21/c1-19(20(2)43(62)69-46-42(39(59)36(56)32(67-46)18-63-22(4)51)68-45-41(61)38(58)35(55)31(17-50)66-45)13-29(52)21(3)26-9-10-27-25-8-7-23-14-24(64-44-40(60)37(57)34(54)30(16-49)65-44)15-33(53)48(23,6)28(25)11-12-47(26,27)5/h7,21,24-42,44-46,49-50,52-61H,8-18H2,1-6H3/b20-19-

> <INCHI_KEY>
CBKQGELSNULPLY-VXPUYCOJSA-N

> <FORMULA>
C48H76O21

> <MOLECULAR_WEIGHT>
989.1044

> <EXACT_MASS>
988.487909494

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
104.33896707195323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <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-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>
-0.98

> <JCHEM_LOGP>
-1.6052870910000019

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313135034014298

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847205937756176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775347656673

> <JCHEM_POLAR_SURFACE_AREA>
341.5100000000001

> <JCHEM_REFRACTIVITY>
236.93940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-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-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 HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

HMDB0040400
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
145151  0  0  0  0  0  0  0  0999 V2000
   -9.2481   -3.9924   -4.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9617   -3.2841   -4.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -3.6198   -4.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9128   -2.1857   -3.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -1.4870   -3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488   -0.3290   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471   -0.7654   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    0.3843   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    1.1622   -0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    1.2674    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.6213    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    2.0937   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.8423   -1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    2.2056   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9916    1.6214    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8073    0.0475    2.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.1153    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -0.0583   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -1.0155    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -1.0170   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -1.7488   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -2.0733    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -2.0817    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -3.0266    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -2.7101    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7993    0.0940   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177    0.4014    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    1.6106   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7515    1.9828   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0767    3.3078   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    4.3234   -0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7551    0.9878   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0299    1.4211   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4470   -0.3668   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6429   -0.3098    1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0084   -0.6658   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757   -0.5128   -1.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992    0.7825    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    0.3880    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105    0.1605    3.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963   -0.9125    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -1.6659    3.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.7485    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8414   -3.9795   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -1.2096   -4.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709   -2.2794   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8750   -1.5804   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6973   -1.2069   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3235   -3.0201    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -2.5451    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -2.9532   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -4.0928    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691   -3.3416   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8160   -1.9813   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68  6  1  0
 51 21  1  0
 64 55  1  0
 51 24  1  0
 48 25  1  0
 46 28  1  0
 41 32  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  8 76  1  0
 13 77  1  0
 13 78  1  0
 13 79  1  0
 15 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 18 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 25 97  1  0
 26 98  1  0
 26 99  1  0
 27100  1  0
 29101  1  0
 29102  1  0
 30103  1  0
 32104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 37109  1  0
 38110  1  0
 39111  1  0
 40112  1  0
 41113  1  0
 42114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 45118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 50125  1  0
 50126  1  0
 52127  1  0
 52128  1  0
 52129  1  0
 53130  1  0
 55131  1  0
 57132  1  0
 58133  1  0
 58134  1  0
 59135  1  0
 60136  1  0
 61137  1  0
 62138  1  0
 63139  1  0
 64140  1  0
 65141  1  0
 66142  1  0
 67143  1  0
 68144  1  0
 69145  1  0
M  END
Download

PDB for HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[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       7.925  11.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.759  -5.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.808  15.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.977  10.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.506   9.942   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.752  -3.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.389  13.962   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.502  10.736   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.268  -4.117   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.914  13.752   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.447  11.952   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.261  -2.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.495  12.325   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.973  11.741   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.737  -1.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.549  11.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.553  10.315   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.222  -1.221   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.024  11.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.608   9.099   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.282  -6.472   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.283  15.600   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.561   8.726   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.791  -5.566   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.859  14.967   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.867  13.379   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.777  -3.211   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.020  12.115   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.918  12.957   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      20.130   9.683   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.031   9.731   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.229  -2.398   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.443  12.747   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.082   9.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      17.079  10.104   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      15.188   7.673   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7    8   23                                                       
CONECT    8    7   25                                                       
CONECT    9   10   26                                                       
CONECT   10    9   27                                                       
CONECT   11   12   28                                                       
CONECT   12   11   47                                                       
CONECT   13   19   29                                                       
CONECT   14   23   24                                                       
CONECT   15   24   33                                                       
CONECT   16   30   49                                                       
CONECT   17   31   50                                                       
CONECT   18   32   63                                                       
CONECT   19    1   13   20                                                  
CONECT   20    2   19   43                                                  
CONECT   21    3   26   29                                                  
CONECT   22    4   51   63                                                  
CONECT   23    7   14   48                                                  
CONECT   24   14   15   64                                                  
CONECT   25    8   27   28                                                  
CONECT   26    9   21   47                                                  
CONECT   27   10   25   47                                                  
CONECT   28   11   25   48                                                  
CONECT   29   13   21   52                                                  
CONECT   30   16   34   65                                                  
CONECT   31   17   35   66                                                  
CONECT   32   18   36   67                                                  
CONECT   33   15   48   53                                                  
CONECT   34   30   37   54                                                  
CONECT   35   31   38   55                                                  
CONECT   36   32   39   56                                                  
CONECT   37   34   40   57                                                  
CONECT   38   35   41   58                                                  
CONECT   39   36   42   59                                                  
CONECT   40   37   44   60                                                  
CONECT   41   38   45   61                                                  
CONECT   42   39   46   68                                                  
CONECT   43   20   62   69                                                  
CONECT   44   40   64   65                                                  
CONECT   45   41   66   68                                                  
CONECT   46   42   67   69                                                  
CONECT   47    5   12   26   27                                             
CONECT   48    6   23   28   33                                             
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   22                                                            
CONECT   52   29                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61   41                                                            
CONECT   62   43                                                            
CONECT   63   18   22                                                       
CONECT   64   24   44                                                       
CONECT   65   30   44                                                       
CONECT   66   31   45                                                       
CONECT   67   32   46                                                       
CONECT   68   42   45                                                       
CONECT   69   43   46                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END
Download

3D PDB for HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

COMPND    HMDB0040400
HETATM    1  C1  UNL     1      -9.248  -3.992  -4.307  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.962  -3.284  -4.139  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.928  -3.620  -4.723  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.913  -2.186  -3.279  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.692  -1.487  -3.096  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.749  -0.329  -2.167  1.00  0.00           C  
HETATM    7  O3  UNL     1      -7.147  -0.765  -0.905  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.997   0.384  -0.041  1.00  0.00           C  
HETATM    9  O4  UNL     1      -5.936   1.162  -0.549  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.669   1.267   0.064  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.546   0.621   1.108  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.680   2.094  -0.591  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.033   2.842  -1.833  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.448   2.206  -0.115  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.505   3.107  -0.910  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.992   1.621   1.104  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.150   0.369   1.120  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.807   0.048   2.417  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.212   0.115   0.035  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.952  -0.058  -1.315  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.757  -1.016   0.105  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.521  -1.017  -1.262  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.795  -1.749  -0.986  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.817  -2.073   0.468  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.200  -2.082   1.036  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.028  -3.027   0.179  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.454  -2.710   0.162  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.052  -1.764   0.847  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.498  -1.569   0.723  1.00  0.00           C  
HETATM   30  C24 UNL     1       8.977  -0.154   0.824  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.799   0.094  -0.271  1.00  0.00           O  
HETATM   32  C25 UNL     1      11.118   0.401   0.069  1.00  0.00           C  
HETATM   33  O8  UNL     1      11.450   1.611  -0.478  1.00  0.00           O  
HETATM   34  C26 UNL     1      12.752   1.983  -0.198  1.00  0.00           C  
HETATM   35  C27 UNL     1      13.077   3.308  -0.889  1.00  0.00           C  
HETATM   36  O9  UNL     1      12.252   4.323  -0.474  1.00  0.00           O  
HETATM   37  C28 UNL     1      13.755   0.988  -0.792  1.00  0.00           C  
HETATM   38  O10 UNL     1      15.030   1.421  -0.515  1.00  0.00           O  
HETATM   39  C29 UNL     1      13.447  -0.367  -0.215  1.00  0.00           C  
HETATM   40  O11 UNL     1      13.643  -0.310   1.167  1.00  0.00           O  
HETATM   41  C30 UNL     1      12.008  -0.666  -0.558  1.00  0.00           C  
HETATM   42  O12 UNL     1      11.876  -0.513  -1.928  1.00  0.00           O  
HETATM   43  C31 UNL     1       7.799   0.782   0.864  1.00  0.00           C  
HETATM   44  C32 UNL     1       6.922   0.388   2.037  1.00  0.00           C  
HETATM   45  O13 UNL     1       7.810   0.160   3.101  1.00  0.00           O  
HETATM   46  C33 UNL     1       6.196  -0.913   1.753  1.00  0.00           C  
HETATM   47  C34 UNL     1       6.071  -1.666   3.056  1.00  0.00           C  
HETATM   48  C35 UNL     1       4.880  -0.748   1.067  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.004   0.335   1.619  1.00  0.00           C  
HETATM   50  C37 UNL     1       2.699   0.319   0.825  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.917  -0.950   1.026  1.00  0.00           C  
HETATM   52  C39 UNL     1       1.669  -1.230   2.480  1.00  0.00           C  
HETATM   53  C40 UNL     1      -8.278   1.125  -0.237  1.00  0.00           C  
HETATM   54  O14 UNL     1      -9.374   0.495   0.315  1.00  0.00           O  
HETATM   55  C41 UNL     1     -10.057   1.114   1.309  1.00  0.00           C  
HETATM   56  O15 UNL     1     -11.392   1.303   0.867  1.00  0.00           O  
HETATM   57  C42 UNL     1     -12.037   0.076   0.740  1.00  0.00           C  
HETATM   58  C43 UNL     1     -13.384   0.354   0.094  1.00  0.00           C  
HETATM   59  O16 UNL     1     -14.065   1.223   0.943  1.00  0.00           O  
HETATM   60  C44 UNL     1     -12.318  -0.548   2.094  1.00  0.00           C  
HETATM   61  O17 UNL     1     -12.138  -1.919   1.932  1.00  0.00           O  
HETATM   62  C45 UNL     1     -11.383  -0.008   3.143  1.00  0.00           C  
HETATM   63  O18 UNL     1     -11.876   1.137   3.773  1.00  0.00           O  
HETATM   64  C46 UNL     1     -10.039   0.196   2.520  1.00  0.00           C  
HETATM   65  O19 UNL     1      -9.064   0.650   3.426  1.00  0.00           O  
HETATM   66  C47 UNL     1      -8.460   1.455  -1.689  1.00  0.00           C  
HETATM   67  O20 UNL     1      -8.316   2.860  -1.820  1.00  0.00           O  
HETATM   68  C48 UNL     1      -7.529   0.832  -2.655  1.00  0.00           C  
HETATM   69  O21 UNL     1      -8.283   0.402  -3.774  1.00  0.00           O  
HETATM   70  H1  UNL     1      -9.859  -3.551  -5.128  1.00  0.00           H  
HETATM   71  H2  UNL     1      -9.010  -5.025  -4.649  1.00  0.00           H  
HETATM   72  H3  UNL     1      -9.841  -3.980  -3.396  1.00  0.00           H  
HETATM   73  H4  UNL     1      -6.270  -1.210  -4.104  1.00  0.00           H  
HETATM   74  H5  UNL     1      -5.971  -2.279  -2.734  1.00  0.00           H  
HETATM   75  H6  UNL     1      -5.663  -0.026  -2.003  1.00  0.00           H  
HETATM   76  H7  UNL     1      -6.802  -0.051   0.938  1.00  0.00           H  
HETATM   77  H8  UNL     1      -3.790   3.934  -1.756  1.00  0.00           H  
HETATM   78  H9  UNL     1      -3.590   2.380  -2.729  1.00  0.00           H  
HETATM   79  H10 UNL     1      -5.133   2.804  -1.943  1.00  0.00           H  
HETATM   80  H11 UNL     1      -1.957   4.142  -0.955  1.00  0.00           H  
HETATM   81  H12 UNL     1      -0.564   3.229  -0.375  1.00  0.00           H  
HETATM   82  H13 UNL     1      -1.439   2.787  -1.958  1.00  0.00           H  
HETATM   83  H14 UNL     1      -1.255   2.408   1.556  1.00  0.00           H  
HETATM   84  H15 UNL     1      -2.748   1.597   1.934  1.00  0.00           H  
HETATM   85  H16 UNL     1      -2.007  -0.483   0.935  1.00  0.00           H  
HETATM   86  H17 UNL     1      -0.825   0.839   3.005  1.00  0.00           H  
HETATM   87  H18 UNL     1       0.353   1.091  -0.142  1.00  0.00           H  
HETATM   88  H19 UNL     1      -2.022   0.057  -1.091  1.00  0.00           H  
HETATM   89  H20 UNL     1      -0.898  -1.156  -1.615  1.00  0.00           H  
HETATM   90  H21 UNL     1      -0.600   0.598  -2.090  1.00  0.00           H  
HETATM   91  H22 UNL     1       0.268  -2.000   0.141  1.00  0.00           H  
HETATM   92  H23 UNL     1       0.875  -1.580  -1.991  1.00  0.00           H  
HETATM   93  H24 UNL     1       1.619  -0.006  -1.653  1.00  0.00           H  
HETATM   94  H25 UNL     1       3.697  -1.207  -1.328  1.00  0.00           H  
HETATM   95  H26 UNL     1       2.742  -2.735  -1.533  1.00  0.00           H  
HETATM   96  H27 UNL     1       2.323  -3.020   0.738  1.00  0.00           H  
HETATM   97  H28 UNL     1       4.181  -2.545   2.038  1.00  0.00           H  
HETATM   98  H29 UNL     1       4.646  -2.953  -0.858  1.00  0.00           H  
HETATM   99  H30 UNL     1       4.837  -4.093   0.502  1.00  0.00           H  
HETATM  100  H31 UNL     1       7.069  -3.342  -0.505  1.00  0.00           H  
HETATM  101  H32 UNL     1       9.059  -2.211   1.464  1.00  0.00           H  
HETATM  102  H33 UNL     1       8.816  -1.981  -0.263  1.00  0.00           H  
HETATM  103  H34 UNL     1       9.527  -0.038   1.801  1.00  0.00           H  
HETATM  104  H35 UNL     1      11.295   0.412   1.142  1.00  0.00           H  
HETATM  105  H36 UNL     1      12.958   2.025   0.888  1.00  0.00           H  
HETATM  106  H37 UNL     1      14.143   3.513  -0.691  1.00  0.00           H  
HETATM  107  H38 UNL     1      12.963   3.105  -1.978  1.00  0.00           H  
HETATM  108  H39 UNL     1      11.502   4.398  -1.135  1.00  0.00           H  
HETATM  109  H40 UNL     1      13.549   0.950  -1.903  1.00  0.00           H  
HETATM  110  H41 UNL     1      15.530   0.763   0.029  1.00  0.00           H  
HETATM  111  H42 UNL     1      14.131  -1.097  -0.648  1.00  0.00           H  
HETATM  112  H43 UNL     1      13.086  -1.023   1.597  1.00  0.00           H  
HETATM  113  H44 UNL     1      11.687  -1.639  -0.180  1.00  0.00           H  
HETATM  114  H45 UNL     1      11.713  -1.381  -2.357  1.00  0.00           H  
HETATM  115  H46 UNL     1       7.271   0.704  -0.106  1.00  0.00           H  
HETATM  116  H47 UNL     1       8.138   1.820   1.083  1.00  0.00           H  
HETATM  117  H48 UNL     1       6.228   1.159   2.346  1.00  0.00           H  
HETATM  118  H49 UNL     1       8.394   0.969   3.232  1.00  0.00           H  
HETATM  119  H50 UNL     1       6.311  -2.762   2.909  1.00  0.00           H  
HETATM  120  H51 UNL     1       6.822  -1.324   3.792  1.00  0.00           H  
HETATM  121  H52 UNL     1       5.084  -1.511   3.541  1.00  0.00           H  
HETATM  122  H53 UNL     1       5.089  -0.458  -0.003  1.00  0.00           H  
HETATM  123  H54 UNL     1       3.839   0.302   2.696  1.00  0.00           H  
HETATM  124  H55 UNL     1       4.489   1.308   1.311  1.00  0.00           H  
HETATM  125  H56 UNL     1       2.163   1.240   1.104  1.00  0.00           H  
HETATM  126  H57 UNL     1       3.000   0.383  -0.238  1.00  0.00           H  
HETATM  127  H58 UNL     1       2.582  -1.838   2.825  1.00  0.00           H  
HETATM  128  H59 UNL     1       1.626  -0.305   3.050  1.00  0.00           H  
HETATM  129  H60 UNL     1       0.828  -1.909   2.613  1.00  0.00           H  
HETATM  130  H61 UNL     1      -8.175   2.087   0.351  1.00  0.00           H  
HETATM  131  H62 UNL     1      -9.717   2.089   1.638  1.00  0.00           H  
HETATM  132  H63 UNL     1     -11.400  -0.575   0.102  1.00  0.00           H  
HETATM  133  H64 UNL     1     -13.198   0.904  -0.858  1.00  0.00           H  
HETATM  134  H65 UNL     1     -13.948  -0.592  -0.082  1.00  0.00           H  
HETATM  135  H66 UNL     1     -14.999   1.400   0.660  1.00  0.00           H  
HETATM  136  H67 UNL     1     -13.375  -0.383   2.409  1.00  0.00           H  
HETATM  137  H68 UNL     1     -12.262  -2.181   0.964  1.00  0.00           H  
HETATM  138  H69 UNL     1     -11.250  -0.776   3.932  1.00  0.00           H  
HETATM  139  H70 UNL     1     -12.850   0.986   3.873  1.00  0.00           H  
HETATM  140  H71 UNL     1      -9.676  -0.827   2.220  1.00  0.00           H  
HETATM  141  H72 UNL     1      -9.429   0.811   4.320  1.00  0.00           H  
HETATM  142  H73 UNL     1      -9.545   1.303  -1.990  1.00  0.00           H  
HETATM  143  H74 UNL     1      -8.616   3.302  -0.980  1.00  0.00           H  
HETATM  144  H75 UNL     1      -6.803   1.572  -3.111  1.00  0.00           H  
HETATM  145  H76 UNL     1      -7.666   0.228  -4.516  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   73   74
CONECT    6    7   68   75
CONECT    7    8
CONECT    8    9   53   76
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   14
CONECT   13   77   78   79
CONECT   14   15   16
CONECT   15   80   81   82
CONECT   16   17   83   84
CONECT   17   18   19   85
CONECT   18   86
CONECT   19   20   21   87
CONECT   20   88   89   90
CONECT   21   22   51   91
CONECT   22   23   92   93
CONECT   23   24   94   95
CONECT   24   25   51   96
CONECT   25   26   48   97
CONECT   26   27   98   99
CONECT   27   28   28  100
CONECT   28   29   46
CONECT   29   30  101  102
CONECT   30   31   43  103
CONECT   31   32
CONECT   32   33   41  104
CONECT   33   34
CONECT   34   35   37  105
CONECT   35   36  106  107
CONECT   36  108
CONECT   37   38   39  109
CONECT   38  110
CONECT   39   40   41  111
CONECT   40  112
CONECT   41   42  113
CONECT   42  114
CONECT   43   44  115  116
CONECT   44   45   46  117
CONECT   45  118
CONECT   46   47   48
CONECT   47  119  120  121
CONECT   48   49  122
CONECT   49   50  123  124
CONECT   50   51  125  126
CONECT   51   52
CONECT   52  127  128  129
CONECT   53   54   66  130
CONECT   54   55
CONECT   55   56   64  131
CONECT   56   57
CONECT   57   58   60  132
CONECT   58   59  133  134
CONECT   59  135
CONECT   60   61   62  136
CONECT   61  137
CONECT   62   63   64  138
CONECT   63  139
CONECT   64   65  140
CONECT   65  141
CONECT   66   67   68  142
CONECT   67  143
CONECT   68   69  144
CONECT   69  145
END
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SMILES for HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[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(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0040400 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

InChI=1S/C48H76O21/c1-19(20(2)43(62)69-46-42(39(59)36(56)32(67-46)18-63-22(4)51)68-45-41(61)38(58)35(55)31(17-50)66-45)13-29(52)21(3)26-9-10-27-25-8-7-23-14-24(64-44-40(60)37(57)34(54)30(16-49)65-44)15-33(53)48(23,6)28(25)11-12-47(26,27)5/h7,21,24-42,44-46,49-50,52-61H,8-18H2,1-6H3/b20-19-
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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->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->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->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->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->2)-6-acetyl-b-D-glucosyl] esterGenerator
6-[(Acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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 FormulaC48H76O21
Average Molecular Weight989.1044
Monoisotopic Molecular Weight988.487909494
IUPAC Name6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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 Number155510-74-0
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(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O21/c1-19(20(2)43(62)69-46-42(39(59)36(56)32(67-46)18-63-22(4)51)68-45-41(61)38(58)35(55)31(17-50)66-45)13-29(52)21(3)26-9-10-27-25-8-7-23-14-24(64-44-40(60)37(57)34(54)30(16-49)65-44)15-33(53)48(23,6)28(25)11-12-47(26,27)5/h7,21,24-42,44-46,49-50,52-61H,8-18H2,1-6H3/b20-19-
InChI KeyCBKQGELSNULPLY-VXPUYCOJSA-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
  • 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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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 Solubility0.6 g/LALOGPS
logP-0.98ALOGPS
logP-1.6ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area341.51 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity236.94 m³·mol⁻¹ChemAxon
Polarizability104.34 ųChemAxon
Number of Rings7ChemAxon
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]-332.15330932474
DeepCCS[M+Na]+306.22730932474
AllCCS[M+H]+293.732859911
AllCCS[M+H-H2O]+294.232859911
AllCCS[M+NH4]+293.232859911
AllCCS[M+Na]+293.132859911
AllCCS[M-H]-278.532859911
AllCCS[M+Na-2H]-285.032859911
AllCCS[M+HCOO]-292.132859911

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. 4.76 minutes32390414
Predicted by Siyang on May 30, 202214.9983 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.17 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid264.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3205.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid169.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid167.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid202.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid147.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid438.2 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 Acid617.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)535.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1018.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid590.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1630.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate371.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA353.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water239.5 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->2)-6-acetyl-b-D-glucosyl] ester 10V, Positive-QTOFsplash10-0ab9-0101219286-efc6cb3c6a2f97fd9ec62017-09-01Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 20V, Positive-QTOFsplash10-0a4i-0102449271-32eada8d90287a67dab72017-09-01Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 40V, Positive-QTOFsplash10-0bt9-2242809042-dc7709d1e7c23e7803e62017-09-01Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 10V, Negative-QTOFsplash10-0a4i-9300006067-8fc907d89cd6ade4fa9d2017-09-01Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 20V, Negative-QTOFsplash10-0a6r-9500005052-d5000566a3b71ce118c02017-09-01Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 40V, Negative-QTOFsplash10-0bvi-9800003100-77d1a54a0c0d94beb0db2017-09-01Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 10V, Positive-QTOFsplash10-052r-0332982137-84d0a1cd184a2afff09a2021-09-22Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 20V, Positive-QTOFsplash10-004r-0923661104-65a3f6fb55f4675022a22021-09-22Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 40V, Positive-QTOFsplash10-0671-6425401096-094bec4b3af6b0fd98d12021-09-22Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 10V, Negative-QTOFsplash10-0079-1004001019-03bd7042a78fe96688c82021-09-22Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 20V, Negative-QTOFsplash10-0a6r-9200131028-4a36277551092911d24a2021-09-22Wishart 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->2)-6-acetyl-b-D-glucosyl] ester 40V, Negative-QTOFsplash10-0a6u-9200011041-eced55ad4c9987373bdd2021-09-22Wishart 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 IDFDB020132
KNApSAcK IDNot Available
Chemspider ID6207
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752811
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
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.