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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:56:31 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040404

Secondary Accession Numbers

HMDB40404

Metabolite Identification

Common Name

22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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

Description

22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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 is found in fruits. 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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 is a constituent of Physalis peruviana (Cape gooseberry).

Structure

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


  Mrv0541 05061311492D          

 86 93  0  0  0  0            999 V2000
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M  END

HMDB0040404
     RDKit          3D
22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-gluc...
176183  0  0  0  0  0  0  0  0999 V2000
   -4.5069   -4.1357   -3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -3.2750   -2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -2.1857   -3.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -3.6473   -2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.8978   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.6241   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -0.8534   -1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.0276   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    1.2273   -0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    2.4575   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.4204   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    3.7875   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8957   -1.2506    1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9006   -1.8261    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002   -2.8451    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311492D          

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M  END
> <DATABASE_ID>
HMDB0040404

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(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)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H90O28/c1-22(15-34(78-27(6)63)24(3)31-11-12-32-30-10-9-28-16-29(79-53-47(72)43(68)40(65)35(18-59)80-53)17-39(64)58(28,8)33(30)13-14-57(31,32)7)23(2)52(75)86-56-51(45(70)42(67)37(82-56)20-76-25(4)61)85-55-49(74)46(71)50(38(83-55)21-77-26(5)62)84-54-48(73)44(69)41(66)36(19-60)81-54/h9,24,29-51,53-56,59-60,64-74H,10-21H2,1-8H3/b23-22-

> <INCHI_KEY>
WROICLPHNFHHKX-FCQUAONHSA-N

> <FORMULA>
C58H90O28

> <MOLECULAR_WEIGHT>
1235.3184

> <EXACT_MASS>
1234.561862296

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
128.11156323855417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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-(acetyloxy)-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>
-0.27

> <JCHEM_LOGP>
-2.4938719160000034

> <ALOGPS_LOGS>
-3.25

> <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>
432.8000000000002

> <JCHEM_REFRACTIVITY>
287.65569999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-01 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-(acetyloxy)-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

$$$$

HMDB0040404
     RDKit          3D
22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-gluc...
176183  0  0  0  0  0  0  0  0999 V2000
   -4.5069   -4.1357   -3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -3.2750   -2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -2.1857   -3.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -3.6473   -2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.8978   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.6241   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -0.8534   -1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.0276   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    1.2273   -0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1020    3.2154    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3187    6.6652    3.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    4.7954    3.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    2.2305    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    2.4303    3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.5259    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    3.9330    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    3.8225    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    2.4052    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    1.8969    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.6670   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569    2.0757   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560    0.7795   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721    0.1545   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.9412   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -1.9896   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5120   -1.8661   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2719    0.2344   -1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5000   -2.6354   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9928   -3.4520   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0156   -3.8073    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -1.3519    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577   -1.4847   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.2003   -1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -0.0705   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -0.2287   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.4272    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6001    0.2748    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7070   -0.4755    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -1.0168   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200   -0.4232    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957   -1.2506    1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9006   -1.8261    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002   -2.8451    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538   -2.2449    2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3791   -2.2658    4.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9697   -4.2111    3.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7820   -0.8590   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0069   -1.2054   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.619  -0.465   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       5.736  -4.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.269 -13.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.247   5.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.988   1.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.637   5.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.152  -9.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.787  -4.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.160 -11.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.513   1.172   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.094  -0.254   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.681  -3.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.689 -12.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.772   5.452   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.207 -10.661   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.313  -5.117   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.105  -9.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.787 -12.087   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.893  -6.544   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.842 -13.303   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.419  -6.755   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.576  -8.813   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.207   1.134   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.317 -13.092   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.995  -7.387   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.630 -10.029   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.364  -5.539   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.148  -1.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.736 -11.666   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.470  -7.176   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.783  -4.112   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.630   6.657   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.678  -9.656   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.101  -1.843   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.163 -11.829   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      23.313 -12.298   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.948  -7.760   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -6.716   2.040   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      21.422 -14.729   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.999  -8.181   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.101  -9.024   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      18.371 -14.308   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      17.940  -6.171   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.623  -1.259   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.207  -3.480   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      12.634 -10.823   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.353   4.025   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -2.168   2.854   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.681 -10.450   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      11.258  -3.902   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.525  -8.392   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      17.211 -11.455   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      14.889  -5.749   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      13.729  -2.897   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   57                                                            
CONECT    8   58                                                            
CONECT    9   10   28                                                       
CONECT   10    9   30                                                       
CONECT   11   12   31                                                       
CONECT   12   11   32                                                       
CONECT   13   14   33                                                       
CONECT   14   13   57                                                       
CONECT   15   22   34                                                       
CONECT   16   28   29                                                       
CONECT   17   29   39                                                       
CONECT   18   35   59                                                       
CONECT   19   36   60                                                       
CONECT   20   37   76                                                       
CONECT   21   38   77                                                       
CONECT   22    1   15   23                                                  
CONECT   23    2   22   52                                                  
CONECT   24    3   31   34                                                  
CONECT   25    4   61   76                                                  
CONECT   26    5   62   77                                                  
CONECT   27    6   63   78                                                  
CONECT   28    9   16   58                                                  
CONECT   29   16   17   79                                                  
CONECT   30   10   32   33                                                  
CONECT   31   11   24   57                                                  
CONECT   32   12   30   57                                                  
CONECT   33   13   30   58                                                  
CONECT   34   15   24   78                                                  
CONECT   35   18   40   80                                                  
CONECT   36   19   41   81                                                  
CONECT   37   20   42   82                                                  
CONECT   38   21   50   83                                                  
CONECT   39   17   58   64                                                  
CONECT   40   35   43   65                                                  
CONECT   41   36   44   66                                                  
CONECT   42   37   45   67                                                  
CONECT   43   40   47   68                                                  
CONECT   44   41   48   69                                                  
CONECT   45   42   51   70                                                  
CONECT   46   49   50   71                                                  
CONECT   47   43   53   72                                                  
CONECT   48   44   54   73                                                  
CONECT   49   46   55   74                                                  
CONECT   50   38   46   84                                                  
CONECT   51   45   56   85                                                  
CONECT   52   23   75   86                                                  
CONECT   53   47   79   80                                                  
CONECT   54   48   81   84                                                  
CONECT   55   49   83   85                                                  
CONECT   56   51   82   86                                                  
CONECT   57    7   14   31   32                                             
CONECT   58    8   28   33   39                                             
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
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   48                                                            
CONECT   74   49                                                            
CONECT   75   52                                                            
CONECT   76   20   25                                                       
CONECT   77   21   26                                                       
CONECT   78   27   34                                                       
CONECT   79   29   53                                                       
CONECT   80   35   53                                                       
CONECT   81   36   54                                                       
CONECT   82   37   56                                                       
CONECT   83   38   55                                                       
CONECT   84   50   54                                                       
CONECT   85   51   55                                                       
CONECT   86   52   56                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  186    0
END

COMPND    HMDB0040404
HETATM    1  C1  UNL     1      -4.507  -4.136  -3.092  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.281  -3.275  -2.885  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.293  -2.186  -3.484  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.232  -3.647  -2.101  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.084  -2.898  -1.845  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.406  -1.624  -1.017  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.222  -0.853  -1.690  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.012   0.028  -1.121  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.295   1.227  -0.759  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.759   2.457  -1.101  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.893   2.420  -1.744  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.265   3.787  -0.903  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.163   4.922  -1.394  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.155   4.096  -0.350  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.830   5.574  -0.241  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.154   3.143   0.127  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.102   3.215   1.601  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.516   4.523   1.994  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.165   5.290   2.926  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.319   6.665   3.299  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.196   4.795   3.445  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.197   2.230   2.062  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.276   2.430   3.552  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.437   2.526   1.324  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.954   3.933   1.513  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.422   3.822   1.144  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.597   2.405   0.646  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.975   1.897   0.597  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.646   2.667  -0.567  1.00  0.00           C  
HETATM   30  C23 UNL     1       7.957   2.076  -0.879  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.056   0.779  -0.962  1.00  0.00           C  
HETATM   32  C25 UNL     1       9.372   0.154  -1.276  1.00  0.00           C  
HETATM   33  C26 UNL     1       9.753  -0.941  -0.332  1.00  0.00           C  
HETATM   34  O8  UNL     1      10.372  -1.990  -1.014  1.00  0.00           O  
HETATM   35  C27 UNL     1      11.710  -2.116  -0.733  1.00  0.00           C  
HETATM   36  O9  UNL     1      12.512  -1.866  -1.857  1.00  0.00           O  
HETATM   37  C28 UNL     1      13.848  -2.134  -1.601  1.00  0.00           C  
HETATM   38  C29 UNL     1      14.657  -0.967  -2.129  1.00  0.00           C  
HETATM   39  O10 UNL     1      14.272   0.234  -1.488  1.00  0.00           O  
HETATM   40  C30 UNL     1      14.136  -2.277  -0.133  1.00  0.00           C  
HETATM   41  O11 UNL     1      15.500  -2.635  -0.029  1.00  0.00           O  
HETATM   42  C31 UNL     1      13.372  -3.422   0.492  1.00  0.00           C  
HETATM   43  O12 UNL     1      13.235  -3.223   1.857  1.00  0.00           O  
HETATM   44  C32 UNL     1      11.993  -3.452  -0.127  1.00  0.00           C  
HETATM   45  O13 UNL     1      11.016  -3.807   0.773  1.00  0.00           O  
HETATM   46  C33 UNL     1       8.580  -1.352   0.498  1.00  0.00           C  
HETATM   47  C34 UNL     1       7.358  -1.485  -0.367  1.00  0.00           C  
HETATM   48  O14 UNL     1       7.696  -2.200  -1.490  1.00  0.00           O  
HETATM   49  C35 UNL     1       6.845  -0.071  -0.735  1.00  0.00           C  
HETATM   50  C36 UNL     1       6.153  -0.229  -2.069  1.00  0.00           C  
HETATM   51  C37 UNL     1       5.960   0.427   0.343  1.00  0.00           C  
HETATM   52  C38 UNL     1       4.554  -0.095   0.115  1.00  0.00           C  
HETATM   53  C39 UNL     1       3.600   0.275   1.232  1.00  0.00           C  
HETATM   54  C40 UNL     1       3.655   1.701   1.638  1.00  0.00           C  
HETATM   55  C41 UNL     1       4.229   1.926   3.007  1.00  0.00           C  
HETATM   56  C42 UNL     1      -3.707  -0.475   0.113  1.00  0.00           C  
HETATM   57  O15 UNL     1      -4.959  -1.017  -0.205  1.00  0.00           O  
HETATM   58  C43 UNL     1      -6.020  -0.423   0.404  1.00  0.00           C  
HETATM   59  O16 UNL     1      -6.896  -1.251   1.032  1.00  0.00           O  
HETATM   60  C44 UNL     1      -7.901  -1.826   0.276  1.00  0.00           C  
HETATM   61  C45 UNL     1      -8.600  -2.845   1.143  1.00  0.00           C  
HETATM   62  O17 UNL     1      -9.154  -2.245   2.303  1.00  0.00           O  
HETATM   63  C46 UNL     1      -9.851  -2.984   3.253  1.00  0.00           C  
HETATM   64  C47 UNL     1     -10.379  -2.266   4.423  1.00  0.00           C  
HETATM   65  O18 UNL     1      -9.970  -4.211   3.028  1.00  0.00           O  
HETATM   66  C48 UNL     1      -8.782  -0.859  -0.414  1.00  0.00           C  
HETATM   67  O19 UNL     1     -10.071  -0.957   0.009  1.00  0.00           O  
HETATM   68  C49 UNL     1     -11.007  -1.205  -0.941  1.00  0.00           C  
HETATM   69  O20 UNL     1     -11.688  -2.422  -0.836  1.00  0.00           O  
HETATM   70  C50 UNL     1     -12.637  -2.535  -1.857  1.00  0.00           C  
HETATM   71  C51 UNL     1     -13.061  -3.919  -2.182  1.00  0.00           C  
HETATM   72  O21 UNL     1     -11.958  -4.665  -2.592  1.00  0.00           O  
HETATM   73  C52 UNL     1     -13.808  -1.617  -1.624  1.00  0.00           C  
HETATM   74  O22 UNL     1     -14.875  -2.354  -1.158  1.00  0.00           O  
HETATM   75  C53 UNL     1     -13.425  -0.530  -0.646  1.00  0.00           C  
HETATM   76  O23 UNL     1     -13.552  -0.909   0.668  1.00  0.00           O  
HETATM   77  C54 UNL     1     -12.014  -0.088  -0.976  1.00  0.00           C  
HETATM   78  O24 UNL     1     -12.032   0.580  -2.216  1.00  0.00           O  
HETATM   79  C55 UNL     1      -8.193   0.545  -0.400  1.00  0.00           C  
HETATM   80  O25 UNL     1      -8.762   1.278  -1.431  1.00  0.00           O  
HETATM   81  C56 UNL     1      -6.709   0.420  -0.693  1.00  0.00           C  
HETATM   82  O26 UNL     1      -6.533  -0.178  -1.920  1.00  0.00           O  
HETATM   83  C57 UNL     1      -2.827  -1.218   1.006  1.00  0.00           C  
HETATM   84  O27 UNL     1      -3.489  -1.966   1.990  1.00  0.00           O  
HETATM   85  C58 UNL     1      -1.781  -2.070   0.381  1.00  0.00           C  
HETATM   86  O28 UNL     1      -0.601  -2.114   1.116  1.00  0.00           O  
HETATM   87  H1  UNL     1      -5.323  -3.761  -2.421  1.00  0.00           H  
HETATM   88  H2  UNL     1      -4.305  -5.200  -2.883  1.00  0.00           H  
HETATM   89  H3  UNL     1      -4.890  -4.056  -4.124  1.00  0.00           H  
HETATM   90  H4  UNL     1      -0.646  -2.628  -2.827  1.00  0.00           H  
HETATM   91  H5  UNL     1      -0.323  -3.496  -1.311  1.00  0.00           H  
HETATM   92  H6  UNL     1      -0.385  -1.119  -0.969  1.00  0.00           H  
HETATM   93  H7  UNL     1      -3.860   0.382  -1.838  1.00  0.00           H  
HETATM   94  H8  UNL     1      -2.744   5.330  -2.329  1.00  0.00           H  
HETATM   95  H9  UNL     1      -3.103   5.701  -0.618  1.00  0.00           H  
HETATM   96  H10 UNL     1      -4.207   4.582  -1.488  1.00  0.00           H  
HETATM   97  H11 UNL     1      -1.495   5.981   0.531  1.00  0.00           H  
HETATM   98  H12 UNL     1       0.219   5.727   0.053  1.00  0.00           H  
HETATM   99  H13 UNL     1      -1.007   6.037  -1.254  1.00  0.00           H  
HETATM  100  H14 UNL     1       0.800   3.445  -0.421  1.00  0.00           H  
HETATM  101  H15 UNL     1      -0.296   2.095  -0.177  1.00  0.00           H  
HETATM  102  H16 UNL     1      -0.803   2.963   2.145  1.00  0.00           H  
HETATM  103  H17 UNL     1      -0.012   6.816   4.362  1.00  0.00           H  
HETATM  104  H18 UNL     1       1.411   6.720   3.296  1.00  0.00           H  
HETATM  105  H19 UNL     1      -0.171   7.443   2.695  1.00  0.00           H  
HETATM  106  H20 UNL     1       0.833   1.231   1.853  1.00  0.00           H  
HETATM  107  H21 UNL     1       0.201   2.485   3.903  1.00  0.00           H  
HETATM  108  H22 UNL     1       1.692   1.590   4.113  1.00  0.00           H  
HETATM  109  H23 UNL     1       1.675   3.425   3.844  1.00  0.00           H  
HETATM  110  H24 UNL     1       2.270   2.387   0.245  1.00  0.00           H  
HETATM  111  H25 UNL     1       2.868   4.338   2.513  1.00  0.00           H  
HETATM  112  H26 UNL     1       2.481   4.594   0.751  1.00  0.00           H  
HETATM  113  H27 UNL     1       5.065   3.934   2.045  1.00  0.00           H  
HETATM  114  H28 UNL     1       4.716   4.531   0.343  1.00  0.00           H  
HETATM  115  H29 UNL     1       4.124   2.242  -0.353  1.00  0.00           H  
HETATM  116  H30 UNL     1       6.628   2.144   1.461  1.00  0.00           H  
HETATM  117  H31 UNL     1       5.971   2.795  -1.413  1.00  0.00           H  
HETATM  118  H32 UNL     1       6.824   3.695  -0.152  1.00  0.00           H  
HETATM  119  H33 UNL     1       8.831   2.725  -1.039  1.00  0.00           H  
HETATM  120  H34 UNL     1      10.136   0.946  -1.255  1.00  0.00           H  
HETATM  121  H35 UNL     1       9.378  -0.216  -2.341  1.00  0.00           H  
HETATM  122  H36 UNL     1      10.576  -0.513   0.324  1.00  0.00           H  
HETATM  123  H37 UNL     1      12.006  -1.328   0.006  1.00  0.00           H  
HETATM  124  H38 UNL     1      14.229  -3.033  -2.144  1.00  0.00           H  
HETATM  125  H39 UNL     1      15.722  -1.103  -1.827  1.00  0.00           H  
HETATM  126  H40 UNL     1      14.636  -0.885  -3.219  1.00  0.00           H  
HETATM  127  H41 UNL     1      14.324   0.970  -2.145  1.00  0.00           H  
HETATM  128  H42 UNL     1      13.995  -1.331   0.420  1.00  0.00           H  
HETATM  129  H43 UNL     1      15.894  -2.897  -0.881  1.00  0.00           H  
HETATM  130  H44 UNL     1      13.853  -4.395   0.292  1.00  0.00           H  
HETATM  131  H45 UNL     1      13.527  -4.046   2.326  1.00  0.00           H  
HETATM  132  H46 UNL     1      12.039  -4.178  -0.998  1.00  0.00           H  
HETATM  133  H47 UNL     1      10.656  -4.707   0.495  1.00  0.00           H  
HETATM  134  H48 UNL     1       8.735  -2.343   0.972  1.00  0.00           H  
HETATM  135  H49 UNL     1       8.444  -0.597   1.304  1.00  0.00           H  
HETATM  136  H50 UNL     1       6.573  -2.021   0.192  1.00  0.00           H  
HETATM  137  H51 UNL     1       8.244  -2.977  -1.210  1.00  0.00           H  
HETATM  138  H52 UNL     1       6.955  -0.368  -2.820  1.00  0.00           H  
HETATM  139  H53 UNL     1       5.544  -1.156  -2.114  1.00  0.00           H  
HETATM  140  H54 UNL     1       5.563   0.647  -2.364  1.00  0.00           H  
HETATM  141  H55 UNL     1       6.302  -0.070   1.297  1.00  0.00           H  
HETATM  142  H56 UNL     1       4.183   0.264  -0.864  1.00  0.00           H  
HETATM  143  H57 UNL     1       4.658  -1.195   0.047  1.00  0.00           H  
HETATM  144  H58 UNL     1       2.573   0.050   0.905  1.00  0.00           H  
HETATM  145  H59 UNL     1       3.825  -0.437   2.058  1.00  0.00           H  
HETATM  146  H60 UNL     1       3.992   1.087   3.717  1.00  0.00           H  
HETATM  147  H61 UNL     1       5.361   1.938   3.020  1.00  0.00           H  
HETATM  148  H62 UNL     1       3.949   2.857   3.498  1.00  0.00           H  
HETATM  149  H63 UNL     1      -4.013   0.463   0.688  1.00  0.00           H  
HETATM  150  H64 UNL     1      -5.678   0.346   1.116  1.00  0.00           H  
HETATM  151  H65 UNL     1      -7.364  -2.431  -0.511  1.00  0.00           H  
HETATM  152  H66 UNL     1      -9.309  -3.485   0.593  1.00  0.00           H  
HETATM  153  H67 UNL     1      -7.793  -3.539   1.520  1.00  0.00           H  
HETATM  154  H68 UNL     1     -11.172  -1.559   4.128  1.00  0.00           H  
HETATM  155  H69 UNL     1      -9.547  -1.632   4.842  1.00  0.00           H  
HETATM  156  H70 UNL     1     -10.690  -2.922   5.242  1.00  0.00           H  
HETATM  157  H71 UNL     1      -8.803  -1.107  -1.504  1.00  0.00           H  
HETATM  158  H72 UNL     1     -10.571  -1.249  -1.989  1.00  0.00           H  
HETATM  159  H73 UNL     1     -12.097  -2.138  -2.769  1.00  0.00           H  
HETATM  160  H74 UNL     1     -13.698  -3.835  -3.122  1.00  0.00           H  
HETATM  161  H75 UNL     1     -13.706  -4.426  -1.463  1.00  0.00           H  
HETATM  162  H76 UNL     1     -11.266  -4.027  -2.886  1.00  0.00           H  
HETATM  163  H77 UNL     1     -14.070  -1.121  -2.583  1.00  0.00           H  
HETATM  164  H78 UNL     1     -15.181  -2.971  -1.886  1.00  0.00           H  
HETATM  165  H79 UNL     1     -14.069   0.358  -0.826  1.00  0.00           H  
HETATM  166  H80 UNL     1     -13.447  -0.095   1.231  1.00  0.00           H  
HETATM  167  H81 UNL     1     -11.687   0.685  -0.224  1.00  0.00           H  
HETATM  168  H82 UNL     1     -12.330   1.514  -2.031  1.00  0.00           H  
HETATM  169  H83 UNL     1      -8.311   1.089   0.526  1.00  0.00           H  
HETATM  170  H84 UNL     1      -9.591   1.750  -1.155  1.00  0.00           H  
HETATM  171  H85 UNL     1      -6.207   1.396  -0.699  1.00  0.00           H  
HETATM  172  H86 UNL     1      -6.236   0.408  -2.635  1.00  0.00           H  
HETATM  173  H87 UNL     1      -2.243  -0.470   1.642  1.00  0.00           H  
HETATM  174  H88 UNL     1      -3.865  -1.359   2.689  1.00  0.00           H  
HETATM  175  H89 UNL     1      -2.101  -3.149   0.287  1.00  0.00           H  
HETATM  176  H90 UNL     1      -0.543  -2.954   1.599  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   90   91
CONECT    6    7   85   92
CONECT    7    8
CONECT    8    9   56   93
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   14
CONECT   13   94   95   96
CONECT   14   15   16
CONECT   15   97   98   99
CONECT   16   17  100  101
CONECT   17   18   22  102
CONECT   18   19
CONECT   19   20   21   21
CONECT   20  103  104  105
CONECT   22   23   24  106
CONECT   23  107  108  109
CONECT   24   25   54  110
CONECT   25   26  111  112
CONECT   26   27  113  114
CONECT   27   28   54  115
CONECT   28   29   51  116
CONECT   29   30  117  118
CONECT   30   31   31  119
CONECT   31   32   49
CONECT   32   33  120  121
CONECT   33   34   46  122
CONECT   34   35
CONECT   35   36   44  123
CONECT   36   37
CONECT   37   38   40  124
CONECT   38   39  125  126
CONECT   39  127
CONECT   40   41   42  128
CONECT   41  129
CONECT   42   43   44  130
CONECT   43  131
CONECT   44   45  132
CONECT   45  133
CONECT   46   47  134  135
CONECT   47   48   49  136
CONECT   48  137
CONECT   49   50   51
CONECT   50  138  139  140
CONECT   51   52  141
CONECT   52   53  142  143
CONECT   53   54  144  145
CONECT   54   55
CONECT   55  146  147  148
CONECT   56   57   83  149
CONECT   57   58
CONECT   58   59   81  150
CONECT   59   60
CONECT   60   61   66  151
CONECT   61   62  152  153
CONECT   62   63
CONECT   63   64   65   65
CONECT   64  154  155  156
CONECT   66   67   79  157
CONECT   67   68
CONECT   68   69   77  158
CONECT   69   70
CONECT   70   71   73  159
CONECT   71   72  160  161
CONECT   72  162
CONECT   73   74   75  163
CONECT   74  164
CONECT   75   76   77  165
CONECT   76  166
CONECT   77   78  167
CONECT   78  168
CONECT   79   80   81  169
CONECT   80  170
CONECT   81   82  171
CONECT   82  172
CONECT   83   84   85  173
CONECT   84  174
CONECT   85   86  175
CONECT   86  176
END

HMDB0040404
     RDKit          3D
22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-gluc...
176183  0  0  0  0  0  0  0  0999 V2000
   -4.5069   -4.1357   -3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -3.2750   -2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -2.1857   -3.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -3.6473   -2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.8978   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.6241   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -0.8534   -1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.0276   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    1.2273   -0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    2.4575   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.4204   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    3.7875   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    4.9221   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    4.0959   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    5.5738   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    3.1426    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    3.2154    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    4.5227    1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    5.2898    2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    6.6652    3.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    4.7954    3.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    2.2305    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    2.4303    3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.5259    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    3.9330    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    3.8225    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    2.4052    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    1.8969    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.6670   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569    2.0757   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560    0.7795   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721    0.1545   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.9412   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -1.9896   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7096   -2.1164   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120   -1.8661   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8482   -2.1335   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6565   -0.9671   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2719    0.2344   -1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355   -2.2766   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   -2.6354   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3717   -3.4218    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353   -3.2230    1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -3.4520   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0156   -3.8073    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -1.3519    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577   -1.4847   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.2003   -1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -0.0705   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -0.2287   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.4272    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.0951    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    0.2748    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.7005    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.9259    3.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -0.4755    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -1.0168   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200   -0.4232    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957   -1.2506    1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9006   -1.8261    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002   -2.8451    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538   -2.2449    2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8506   -2.9840    3.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3791   -2.2658    4.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9697   -4.2111    3.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7820   -0.8590   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0711   -0.9568    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0069   -1.2054   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6876   -2.4219   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6375   -2.5354   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0610   -3.9187   -2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9578   -4.6648   -2.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8075   -1.6173   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8746   -2.3542   -1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4250   -0.5299   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5520   -0.9089    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0144   -0.0880   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0319    0.5800   -2.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    0.5448   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7622    1.2778   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085    0.4205   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333   -0.1777   -1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -1.2184    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -1.9657    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -2.0705    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -2.1137    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -3.7612   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -5.1999   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -4.0560   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -2.6275   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -3.4957   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.1187   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    0.3825   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    5.3304   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    5.7009   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    4.5818   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    5.9811    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    5.7273    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    6.0368   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    3.4453   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    2.0947   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    2.9633    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    6.8161    4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    6.7198    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    7.4435    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.2310    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    2.4851    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    1.5902    4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    3.4246    3.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    2.3871    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    4.3385    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    4.5937    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    3.9336    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    4.5314    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    2.2416   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6277    2.1445    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    2.7946   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245    3.6950   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    2.7253   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    0.9455   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780   -0.2163   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5757   -0.5131    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0057   -1.3283    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2291   -3.0328   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7222   -1.1026   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6358   -0.8845   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3237    0.9703   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952   -1.3312    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8938   -2.8966   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8534   -4.3952    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   -4.0457    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -4.1781   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559   -4.7072    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353   -2.3432    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   -0.5973    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -2.0208    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441   -2.9769   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5438   -1.1560   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    0.6466   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
22R-Acetoxy-1a,3b-dihydroxyergosta-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] ester	Generator
22R-Acetoxy-1a,3b-dihydroxyergosta-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	Generator
22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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] ester	Generator
22R-Acetoxy-1α,3β-dihydroxyergosta-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] ester	Generator
22R-Acetoxy-1α,3β-dihydroxyergosta-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	Generator
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-(acetyloxy)-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 acid	Generator

Chemical Formula

C₅₈H₉₀O₂₈

Average Molecular Weight

1235.3184

Monoisotopic Molecular Weight

1234.561862296

IUPAC Name

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-(acetyloxy)-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 Name

CAS Registry Number

151194-19-3

SMILES

CC(C(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)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C58H90O28/c1-22(15-34(78-27(6)63)24(3)31-11-12-32-30-10-9-28-16-29(79-53-47(72)43(68)40(65)35(18-59)80-53)17-39(64)58(28,8)33(30)13-14-57(31,32)7)23(2)52(75)86-56-51(45(70)42(67)37(82-56)20-76-25(4)61)85-55-49(74)46(71)50(38(83-55)21-77-26(5)62)84-54-48(73)44(69)41(66)36(19-60)81-54/h9,24,29-51,53-56,59-60,64-74H,10-21H2,1-8H3/b23-22-

InChI Key

WROICLPHNFHHKX-FCQUAONHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Ergostane-skeleton
Steroidal glycoside
Oligosaccharide
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Diterpenoid
1-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040404)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0040404)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040404)

Source

Endogenous

Endogenous (HMDB: HMDB0040404)

Plant

Plant (HMDB: HMDB0040404)

Animal

Animal (HMDB: HMDB0040404)

Exogenous

Food

Food (HMDB: HMDB0040404)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040404)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040404)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040404)

Lipid metabolism pathway (HMDB: HMDB0040404)

Cellular process

Cell signaling (HMDB: HMDB0040404)

Biochemical process

Lipid transport (HMDB: HMDB0040404)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040404)

Molecular messenger

Signaling molecule (HMDB: HMDB0040404)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040404)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-2.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	432.8 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	287.66 m³·mol⁻¹	ChemAxon
Polarizability	128.11 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	387.391	30932474
DeepCCS	[M+Na]+	361.41	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.35 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1812 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	246.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3755.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	187.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	205.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	162.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	473.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	688.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	589.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1178.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	692.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2012.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	461.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	267.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-014i-9360128040-9e46095e6dd5a5138fdb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0aor-9130455353-d079b97b524fb5bb2ddc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0aor-9281554453-4a32fef3ab6ffbdf785d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0aov-9541013020-87fffabfec4ba3da12a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0aor-9322003020-50aa2493473e42cb5a71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0a4i-9622000212-e2ba0acb1089c6040bf3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-004i-3920245100-c651f640ae9055d0bad2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0i09-5970436202-e6e21cc10cd3976b3a65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-052p-8921200000-4cf8d5f29db766640756	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-001i-1950033000-6103aba260694d0bc7cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0a4i-6910001000-96c395dad4a16c5b2570	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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-QTOF	splash10-0a4i-9500000000-8ca3f17a1e52b1321867	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020136

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752815

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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 (HMDB0040404)

MOL for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

3D MOL for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

3D SDF for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

3D-SDF for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

PDB for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

3D PDB for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

SMILES for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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 for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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 for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

3D Structure for HMDB0040404 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-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)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra