Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:18:37 UTC

Update Date

2022-03-07 02:53:46 UTC

HMDB ID

HMDB0033572

Secondary Accession Numbers

HMDB33572

Metabolite Identification

Common Name

1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside

Description

1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. Based on a literature review a significant number of articles have been published on 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside.

Structure

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

  Mrv0541 02241214392D          

 48 53  0  0  0  0            999 V2000
   -2.1265   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -1.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -3.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 26 46  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

HMDB0033572
     RDKit          3D
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside
102107  0  0  0  0  0  0  0  0999 V2000
    3.9152   -1.9329    4.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.2058    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.6526    3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.1102    1.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.4213    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.7783    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.4872   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.8136   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    1.8698   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    1.4352   -1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349    1.0465   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077   -0.1566   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -1.2566   -1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    2.1826   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    2.6879   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    3.3244   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    4.0298    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    2.9244   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.4380    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.8781   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -1.2757   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.5778   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.9711   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -2.1219   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.2468    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.0896    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.1666    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.9799   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.0309   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -1.4766    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.0650   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -1.8075    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -1.3449   -1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    0.3934   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.6427   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5812    2.0309    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    2.7181   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    2.6362    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886    4.0352    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    1.9828    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    2.6182    2.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.6968    1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.9539    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -3.2955   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -2.1508   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -2.5565   -2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.3190    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -2.7537    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -2.1774    5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.8666    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -1.3302    4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.0539    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.2730    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.5429    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.2210   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.3121   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007    0.6915   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.0040    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839   -0.4122   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -2.1035   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357    1.8958    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    3.6550   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    4.0461   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    4.9925    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    3.8354   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.8678    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -1.6595   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.8068   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.5332   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.9678   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -1.2932   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.1694   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.7325    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    0.6372   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7170    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.7838    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -0.6987    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.0886   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    1.0649   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.0226   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.0927    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -1.1847    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945   -2.7704    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4653   -1.9172    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6806   -1.7992   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.1116   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289    0.4243   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935   -0.0114    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6176    2.5160   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6565    2.1824   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7737    3.7939   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358    4.7272    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6565    4.3088    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892    4.0695    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -3.3074    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141   -3.5421   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -3.2786    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -4.2794   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -3.4591   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -3.0489    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.8253    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -3.4569   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 25 47  1  0
 47 48  1  0
 47  5  1  0
 18  9  1  0
 47 21  1  0
 45 24  1  0
 45 28  1  0
 42 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
M  END

  Mrv0541 02241214392D          

 48 53  0  0  0  0            999 V2000
   -2.1265   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -1.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -3.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 26 46  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033572

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3

> <INCHI_KEY>
ACXRDVCAKSUCPM-UHFFFAOYSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.8068

> <EXACT_MASS>
678.361527192

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
74.42553671626128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-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-3-yl acetate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9353957026666662

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077364449267233

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194209517721218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428925015

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
171.50490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11-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-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033572
     RDKit          3D
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside
102107  0  0  0  0  0  0  0  0999 V2000
    3.9152   -1.9329    4.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.2058    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.6526    3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.1102    1.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.4213    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.7783    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.4872   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.8136   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    1.8698   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    1.4352   -1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349    1.0465   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077   -0.1566   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -1.2566   -1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    2.1826   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    2.6879   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    3.3244   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    4.0298    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    2.9244   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.4380    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.8781   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -1.2757   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.5778   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.9711   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -2.1219   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.2468    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.0896    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.1666    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.9799   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.0309   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -1.4766    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.0650   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -1.8075    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -1.3449   -1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    0.3934   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.6427   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5812    2.0309    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    2.7181   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    2.6362    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886    4.0352    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    1.9828    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    2.6182    2.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.6968    1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.9539    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -3.2955   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -2.1508   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -2.5565   -2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.3190    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -2.7537    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -2.1774    5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.8666    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -1.3302    4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.0539    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.2730    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.5429    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.2210   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.3121   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007    0.6915   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.0040    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839   -0.4122   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -2.1035   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357    1.8958    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    3.6550   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    4.0461   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    4.9925    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    3.8354   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.8678    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -1.6595   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.8068   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.5332   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.9678   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -1.2932   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.1694   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.7325    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    0.6372   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7170    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.7838    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -0.6987    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.0886   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    1.0649   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.0226   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.0927    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -1.1847    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945   -2.7704    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4653   -1.9172    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6806   -1.7992   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.1116   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289    0.4243   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935   -0.0114    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6176    2.5160   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6565    2.1824   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7737    3.7939   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358    4.7272    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6565    4.3088    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892    4.0695    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -3.3074    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141   -3.5421   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -3.2786    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -4.2794   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -3.4591   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -3.0489    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.8253    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -3.4569   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 25 47  1  0
 47 48  1  0
 47  5  1  0
 18  9  1  0
 47 21  1  0
 45 24  1  0
 45 28  1  0
 42 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.969  -1.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.969  -3.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.636  -4.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.305  -3.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.305  -1.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.636  -1.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.028  -4.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.359  -3.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.359  -1.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.028  -1.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.687  -1.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.687   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.359   1.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.028   0.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.144  -1.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.041  -0.435   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.144   0.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.622   2.265   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.591   3.411   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.130   2.583   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.158   1.438   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.663   1.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.141   3.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.113   4.361   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.605   4.043   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.636   0.330   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.305  -4.284   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.305  -0.435   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.687  -2.745   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.687   1.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.132   2.663   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.649   3.534   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.591   5.826   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.694   0.605   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.641  -3.513   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.641  -1.972   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.977  -1.201   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.313  -1.972   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.313  -3.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.977  -4.284   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.977  -5.826   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.649  -4.284   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.649  -1.201   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.977   0.340   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.468   0.739   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.972   1.101   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.975   2.642   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.305   0.328   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   26                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   33                                                  
CONECT   25   20   24                                                       
CONECT   26    6   46                                                       
CONECT   27    2   35                                                       
CONECT   28    5                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   22                                                            
CONECT   35   27   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   26   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0033572
HETATM    1  C1  UNL     1       3.915  -1.933   4.096  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.903  -1.206   3.303  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.879  -0.653   3.800  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.064  -1.110   1.926  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.115  -0.421   1.133  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.776   0.778   0.521  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.646   0.487  -0.642  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.980   0.814  -0.329  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.483   1.870  -1.038  1.00  0.00           C  
HETATM   10  O4  UNL     1       6.495   1.435  -1.874  1.00  0.00           O  
HETATM   11  C7  UNL     1       7.635   1.046  -1.261  1.00  0.00           C  
HETATM   12  C8  UNL     1       7.508  -0.157  -0.348  1.00  0.00           C  
HETATM   13  O5  UNL     1       7.053  -1.257  -1.044  1.00  0.00           O  
HETATM   14  C9  UNL     1       8.327   2.183  -0.578  1.00  0.00           C  
HETATM   15  O6  UNL     1       9.406   2.688  -1.338  1.00  0.00           O  
HETATM   16  C10 UNL     1       7.394   3.324  -0.370  1.00  0.00           C  
HETATM   17  O7  UNL     1       7.830   4.030   0.772  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.966   2.924  -0.073  1.00  0.00           C  
HETATM   19  O8  UNL     1       5.863   2.438   1.216  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.545  -0.878  -1.227  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.087  -1.276  -1.195  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.435  -1.578  -2.280  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.032  -1.971  -2.327  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.630  -2.122  -0.975  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.026  -1.247   0.096  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.682   0.090   0.086  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.114  -0.167   0.520  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.897  -0.980  -0.529  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.124   0.031  -1.638  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.106  -1.477   0.143  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.466  -1.065  -0.321  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.513  -1.807   0.559  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.799  -1.345  -1.609  1.00  0.00           O  
HETATM   34  C25 UNL     1      -5.775   0.393  -0.045  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.268   0.643  -0.218  1.00  0.00           C  
HETATM   36  C27 UNL     1      -7.581   2.031   0.167  1.00  0.00           C  
HETATM   37  C28 UNL     1      -8.711   2.718  -0.505  1.00  0.00           C  
HETATM   38  C29 UNL     1      -6.868   2.636   1.081  1.00  0.00           C  
HETATM   39  C30 UNL     1      -7.189   4.035   1.468  1.00  0.00           C  
HETATM   40  C31 UNL     1      -5.720   1.983   1.736  1.00  0.00           C  
HETATM   41  O10 UNL     1      -5.075   2.618   2.613  1.00  0.00           O  
HETATM   42  O11 UNL     1      -5.450   0.697   1.320  1.00  0.00           O  
HETATM   43  C32 UNL     1      -3.959  -2.954   0.290  1.00  0.00           C  
HETATM   44  C33 UNL     1      -2.542  -3.296  -0.066  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.103  -2.151  -0.990  1.00  0.00           C  
HETATM   46  O12 UNL     1      -2.503  -2.556  -2.267  1.00  0.00           O  
HETATM   47  C35 UNL     1       1.446  -1.319   0.123  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.755  -2.754   0.634  1.00  0.00           C  
HETATM   49  H1  UNL     1       3.459  -2.177   5.078  1.00  0.00           H  
HETATM   50  H2  UNL     1       4.242  -2.867   3.605  1.00  0.00           H  
HETATM   51  H3  UNL     1       4.846  -1.330   4.230  1.00  0.00           H  
HETATM   52  H4  UNL     1       1.330  -0.054   1.819  1.00  0.00           H  
HETATM   53  H5  UNL     1       3.375   1.273   1.310  1.00  0.00           H  
HETATM   54  H6  UNL     1       1.994   1.543   0.243  1.00  0.00           H  
HETATM   55  H7  UNL     1       3.375   1.221  -1.450  1.00  0.00           H  
HETATM   56  H8  UNL     1       4.716   2.312  -1.731  1.00  0.00           H  
HETATM   57  H9  UNL     1       8.401   0.692  -2.046  1.00  0.00           H  
HETATM   58  H10 UNL     1       6.915   0.004   0.551  1.00  0.00           H  
HETATM   59  H11 UNL     1       8.584  -0.412  -0.074  1.00  0.00           H  
HETATM   60  H12 UNL     1       7.400  -2.104  -0.713  1.00  0.00           H  
HETATM   61  H13 UNL     1       8.736   1.896   0.419  1.00  0.00           H  
HETATM   62  H14 UNL     1       9.501   3.655  -1.227  1.00  0.00           H  
HETATM   63  H15 UNL     1       7.447   4.046  -1.224  1.00  0.00           H  
HETATM   64  H16 UNL     1       7.787   4.993   0.613  1.00  0.00           H  
HETATM   65  H17 UNL     1       5.353   3.835  -0.238  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.573   2.868   1.759  1.00  0.00           H  
HETATM   67  H19 UNL     1       4.081  -1.659  -0.662  1.00  0.00           H  
HETATM   68  H20 UNL     1       3.902  -0.807  -2.289  1.00  0.00           H  
HETATM   69  H21 UNL     1       1.978  -1.533  -3.230  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.002  -2.968  -2.886  1.00  0.00           H  
HETATM   71  H23 UNL     1      -0.484  -1.293  -3.023  1.00  0.00           H  
HETATM   72  H24 UNL     1      -0.292  -3.169  -0.648  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.377  -1.733   1.073  1.00  0.00           H  
HETATM   74  H26 UNL     1      -0.618   0.637  -0.857  1.00  0.00           H  
HETATM   75  H27 UNL     1      -0.244   0.717   0.884  1.00  0.00           H  
HETATM   76  H28 UNL     1      -2.656   0.784   0.700  1.00  0.00           H  
HETATM   77  H29 UNL     1      -2.066  -0.699   1.490  1.00  0.00           H  
HETATM   78  H30 UNL     1      -4.015  -0.089  -2.226  1.00  0.00           H  
HETATM   79  H31 UNL     1      -3.046   1.065  -1.258  1.00  0.00           H  
HETATM   80  H32 UNL     1      -2.273  -0.023  -2.389  1.00  0.00           H  
HETATM   81  H33 UNL     1      -4.084  -1.093   1.235  1.00  0.00           H  
HETATM   82  H34 UNL     1      -6.641  -1.185   1.455  1.00  0.00           H  
HETATM   83  H35 UNL     1      -6.095  -2.770   0.928  1.00  0.00           H  
HETATM   84  H36 UNL     1      -7.465  -1.917   0.048  1.00  0.00           H  
HETATM   85  H37 UNL     1      -6.681  -1.799  -1.712  1.00  0.00           H  
HETATM   86  H38 UNL     1      -5.256   1.112  -0.666  1.00  0.00           H  
HETATM   87  H39 UNL     1      -7.529   0.424  -1.279  1.00  0.00           H  
HETATM   88  H40 UNL     1      -7.893  -0.011   0.397  1.00  0.00           H  
HETATM   89  H41 UNL     1      -8.618   2.516  -1.598  1.00  0.00           H  
HETATM   90  H42 UNL     1      -9.657   2.182  -0.210  1.00  0.00           H  
HETATM   91  H43 UNL     1      -8.774   3.794  -0.304  1.00  0.00           H  
HETATM   92  H44 UNL     1      -6.936   4.727   0.644  1.00  0.00           H  
HETATM   93  H45 UNL     1      -6.657   4.309   2.419  1.00  0.00           H  
HETATM   94  H46 UNL     1      -8.289   4.069   1.657  1.00  0.00           H  
HETATM   95  H47 UNL     1      -4.204  -3.307   1.338  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.614  -3.542  -0.379  1.00  0.00           H  
HETATM   97  H49 UNL     1      -1.957  -3.279   0.876  1.00  0.00           H  
HETATM   98  H50 UNL     1      -2.399  -4.279  -0.514  1.00  0.00           H  
HETATM   99  H51 UNL     1      -2.091  -3.459  -2.408  1.00  0.00           H  
HETATM  100  H52 UNL     1       1.020  -3.049   1.412  1.00  0.00           H  
HETATM  101  H53 UNL     1       2.755  -2.825   1.066  1.00  0.00           H  
HETATM  102  H54 UNL     1       1.710  -3.457  -0.232  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   47   52
CONECT    6    7   53   54
CONECT    7    8   20   55
CONECT    8    9
CONECT    9   10   18   56
CONECT   10   11
CONECT   11   12   14   57
CONECT   12   13   58   59
CONECT   13   60
CONECT   14   15   16   61
CONECT   15   62
CONECT   16   17   18   63
CONECT   17   64
CONECT   18   19   65
CONECT   19   66
CONECT   20   21   67   68
CONECT   21   22   22   47
CONECT   22   23   69
CONECT   23   24   70   71
CONECT   24   25   45   72
CONECT   25   26   47   73
CONECT   26   27   74   75
CONECT   27   28   76   77
CONECT   28   29   30   45
CONECT   29   78   79   80
CONECT   30   31   43   81
CONECT   31   32   33   34
CONECT   32   82   83   84
CONECT   33   85
CONECT   34   35   42   86
CONECT   35   36   87   88
CONECT   36   37   38   38
CONECT   37   89   90   91
CONECT   38   39   40
CONECT   39   92   93   94
CONECT   40   41   41   42
CONECT   43   44   95   96
CONECT   44   45   97   98
CONECT   45   46
CONECT   46   99
CONECT   47   48
CONECT   48  100  101  102
END

HMDB0033572
     RDKit          3D
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside
102107  0  0  0  0  0  0  0  0999 V2000
    3.9152   -1.9329    4.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.2058    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.6526    3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.1102    1.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.4213    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.7783    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.4872   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.8136   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    1.8698   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    1.4352   -1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349    1.0465   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077   -0.1566   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -1.2566   -1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    2.1826   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    2.6879   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    3.3244   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    4.0298    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    2.9244   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.4380    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.8781   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -1.2757   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.5778   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.9711   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -2.1219   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.2468    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.0896    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.1666    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.9799   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.0309   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -1.4766    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.0650   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -1.8075    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -1.3449   -1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    0.3934   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.6427   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5812    2.0309    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    2.7181   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    2.6362    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886    4.0352    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    1.9828    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    2.6182    2.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.6968    1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.9539    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -3.2955   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -2.1508   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -2.5565   -2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.3190    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -2.7537    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -2.1774    5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.8666    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -1.3302    4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.0539    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.2730    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.5429    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.2210   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.3121   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007    0.6915   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.0040    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839   -0.4122   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -2.1035   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357    1.8958    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    3.6550   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    4.0461   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    4.9925    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    3.8354   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.8678    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -1.6595   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.8068   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.5332   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.9678   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -1.2932   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.1694   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.7325    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    0.6372   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7170    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.7838    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -0.6987    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.0886   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    1.0649   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.0226   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.0927    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -1.1847    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945   -2.7704    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4653   -1.9172    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6806   -1.7992   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.1116   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289    0.4243   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935   -0.0114    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6176    2.5160   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6565    2.1824   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7737    3.7939   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358    4.7272    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6565    4.3088    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892    4.0695    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -3.3074    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141   -3.5421   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -3.2786    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -4.2794   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -3.4591   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -3.0489    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.8253    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -3.4569   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 25 47  1  0
 47 48  1  0
 47  5  1  0
 18  9  1  0
 47 21  1  0
 45 24  1  0
 45 28  1  0
 42 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-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-3-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₂

Average Molecular Weight

678.8068

Monoisotopic Molecular Weight

678.361527192

IUPAC Name

14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-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-3-yl acetate

Traditional Name

14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11-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-3-yl acetate

CAS Registry Number

227179-07-9

SMILES

CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3

InChI Key

ACXRDVCAKSUCPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolide glycosides and derivatives

Alternative Parents

Substituents

Withanolide-glycoside
Diterpene glycoside
Steroidal glycoside
20-hydroxysteroid
Steroid ester
Diterpene lactone
Diterpenoid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Pyran
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033572)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033572)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033572)

Source

Endogenous

Endogenous (HMDB: HMDB0033572)

Plant

Plant (HMDB: HMDB0033572)

Animal

Animal (HMDB: HMDB0033572)

Exogenous

Food

Food (HMDB: HMDB0033572)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0033572)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033572)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033572)

Lipid metabolism pathway (HMDB: HMDB0033572)

Cellular process

Cell signaling (HMDB: HMDB0033572)

Biochemical process

Lipid transport (HMDB: HMDB0033572)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033572)

Molecular messenger

Signaling molecule (HMDB: HMDB0033572)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033572)

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	0.2 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.94	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.5 m³·mol⁻¹	ChemAxon
Polarizability	74.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.079	31661259
DarkChem	[M-H]-	239.56	31661259
DeepCCS	[M-2H]-	286.385	30932474
DeepCCS	[M+Na]+	261.108	30932474
AllCCS	[M+H]+	249.0	32859911
AllCCS	[M+H-H2O]+	248.4	32859911
AllCCS	[M+NH4]+	249.5	32859911
AllCCS	[M+Na]+	249.6	32859911
AllCCS	[M-H]-	237.1	32859911
AllCCS	[M+Na-2H]-	241.6	32859911
AllCCS	[M+HCOO]-	246.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside	CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O	3955.9	Standard polar	33892256
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside	CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O	4443.5	Standard non polar	33892256
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside	CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O	5350.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 10V, Positive-QTOF	splash10-03xs-0000529000-d6d9969363a90a3c7a22	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 20V, Positive-QTOF	splash10-00kb-1102922000-b95094b3122e14bbb445	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 40V, Positive-QTOF	splash10-0002-3118911000-3a5719be996bfe6e8c2b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 10V, Negative-QTOF	splash10-00os-1100239000-10f6ac3876cb9f85081c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 20V, Negative-QTOF	splash10-066s-4603965000-7334090ddddd8dbb4dfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 40V, Negative-QTOF	splash10-044i-9801620000-d2b250d468aa8eb0861a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 10V, Positive-QTOF	splash10-02bk-0304498000-d77070c93f38fd27f196	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 20V, Positive-QTOF	splash10-002p-5209545000-273f38811055dbe50dc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 40V, Positive-QTOF	splash10-004j-5313091000-2efd4a9429b7e8018e1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 10V, Negative-QTOF	splash10-004i-1000009000-84ca57c9f3182c754d46	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 40V, Negative-QTOF	splash10-052f-9200210000-7b417cf1a7f7a013a643	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

FDB011644

KNApSAcK ID

Not Available

Chemspider ID

4476840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85262501

PDB ID

Not Available

ChEBI ID

168690

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 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside (HMDB0033572)

MOL for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

3D MOL for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

3D SDF for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

3D-SDF for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

PDB for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

3D PDB for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

SMILES for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

INCHI for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

Structure for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

3D Structure for HMDB0033572 (1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra