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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:36:02 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240481

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Atractyligenin 2-glucuronide

Description

Atractyligenin 2-glucuronide belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on Atractyligenin 2-glucuronide.

Structure

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

  Mrv1652310081920362D          

 46 50  0  0  1  0            999 V2000
   -0.6778    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3553    0.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0801    2.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2706    2.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1837    1.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0592   -0.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3264    0.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2497   -0.3235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7840    1.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7383    2.0343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3473    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    0.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0034    1.2236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5716    1.6964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6016   -0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    2.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    3.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    3.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    2.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607    2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    0.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    2.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    1.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -0.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    1.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -0.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    2.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    0.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 13 21  1  6  0  0  0
 19 22  1  1  0  0  0
 23 18  1  0  0  0  0
 24  2  1  6  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  6  1  0  0  0  0
 25  8  1  6  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
 20 29  1  6  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 12 34  1  1  0  0  0
 23 34  1  6  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 11 36  1  6  0  0  0
 12 37  1  6  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  6  0  0  0
 18 43  1  6  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
 23 46  1  1  0  0  0
M  END

HMDB0240481
     RDKit          3D
Atractyligenin 2-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -4.9167    2.4705   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.7566   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.2831   -0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6072   -0.4126   -0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    0.1270    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7584   -1.2488    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.2434    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -1.6636    0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3033   -2.6269    0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7021   -3.9175    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -4.3083    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -4.7481    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -2.1135    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.7163    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2617   -0.7076   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -0.1360   -0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7455    0.9308   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.7179   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0762    2.8010   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.8651   -2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    3.7463   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.9091    0.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2069    0.8050    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.4942   -0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9865   -0.4247   -1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -1.1594   -0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8239   -1.7128    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.1662    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.3213    0.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1803   -0.3949    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.6196    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9306    1.9976    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    2.9424    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    2.3127    0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4493    1.0445    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.0216   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    3.5624   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.0460   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.4710   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -1.6289    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -1.1799    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.8733    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -2.9532   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.3910   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.9353   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -5.2544    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -2.2514    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -2.7764    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.2582    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.1766    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    2.1477    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    4.2396   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    1.3865   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.5935    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -1.0817   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -1.3190   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.9088   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -1.0912    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.1234   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    1.2347    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -1.4249    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.1172    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    0.2929    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.5649   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.9782    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    2.4711   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    3.4538    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    3.7894   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    3.0177    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.5918    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    1.1702    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 31  5  1  0
 35  5  1  0
 29  8  1  0
 26 16  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  6
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  1
 16 50  1  1
 18 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 24 55  1  1
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  6
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  1
 35 70  1  0
 35 71  1  0
M  END

  Mrv1652310081920362D          

 46 50  0  0  1  0            999 V2000
   -0.6778    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3553    0.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0801    2.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2706    2.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1837    1.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0592   -0.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3264    0.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2497   -0.3235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7840    1.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7383    2.0343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3473    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    0.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0034    1.2236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5716    1.6964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6016   -0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    2.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    3.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    3.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    2.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607    2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    0.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    2.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    1.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -0.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    1.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -0.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    2.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    0.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 13 21  1  6  0  0  0
 19 22  1  1  0  0  0
 23 18  1  0  0  0  0
 24  2  1  6  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  6  1  0  0  0  0
 25  8  1  6  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
 20 29  1  6  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 12 34  1  1  0  0  0
 23 34  1  6  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 11 36  1  6  0  0  0
 12 37  1  6  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  6  0  0  0
 18 43  1  6  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
 23 46  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240481

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24-,25-/m1/s1

> <INCHI_KEY>
OYOQJMWAEWJXTA-WNFLXSAPSA-N

> <FORMULA>
C25H36O10

> <MOLECULAR_WEIGHT>
496.553

> <EXACT_MASS>
496.230847359

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.30133852293797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.3396332206666669

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.258908097792475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.269749607625734

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7379769973854554

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
118.17429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240481
     RDKit          3D
Atractyligenin 2-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -4.9167    2.4705   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.7566   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.2831   -0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6072   -0.4126   -0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    0.1270    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7584   -1.2488    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.2434    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -1.6636    0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3033   -2.6269    0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7021   -3.9175    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -4.3083    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -4.7481    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -2.1135    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.7163    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2617   -0.7076   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -0.1360   -0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7455    0.9308   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.7179   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0762    2.8010   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.8651   -2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    3.7463   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.9091    0.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2069    0.8050    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.4942   -0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9865   -0.4247   -1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -1.1594   -0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8239   -1.7128    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.1662    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.3213    0.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1803   -0.3949    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.6196    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9306    1.9976    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    2.9424    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    2.3127    0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4493    1.0445    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.0216   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    3.5624   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.0460   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.4710   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -1.6289    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -1.1799    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.8733    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -2.9532   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.3910   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.9353   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -5.2544    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -2.2514    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -2.7764    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.2582    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.1766    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    2.1477    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    4.2396   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    1.3865   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.5935    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -1.0817   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -1.3190   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.9088   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -1.0912    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.1234   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    1.2347    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -1.4249    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.1172    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    0.2929    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.5649   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.9782    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    2.4711   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    3.4538    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    3.7894   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    3.0177    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.5918    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    1.1702    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 31  5  1  0
 35  5  1  0
 29  8  1  0
 26 16  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  6
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  1
 16 50  1  1
 18 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 24 55  1  1
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  6
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  1
 35 70  1  0
 35 71  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      -1.265   2.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.109   0.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.170   0.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.723   0.398   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.099   4.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.569   4.626   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.629   2.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.053   2.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.619   1.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.263   2.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.045   1.193   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.130   1.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.616   4.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105   3.741   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.076   1.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.177  -0.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.676   1.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.666  -0.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.663   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.378   3.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.115   5.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.162   3.767   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.654   0.557   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.606   2.284   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.934   3.167   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.190  -1.468   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.187   1.446   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.167  -2.061   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.047   5.301   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.102   6.655   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.626   5.791   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.150   4.928   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.673   4.064   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.142   0.260   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.152   2.014   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.193   0.277   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.631  -0.037   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.604   5.198   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.118   2.581   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.593   1.565   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      14.688  -0.011   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      14.175   2.607   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.155  -0.900   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.165   0.853   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.107   4.205   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.641   1.717   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   24                                                            
CONECT    3    4   11                                                       
CONECT    4    3   15                                                       
CONECT    5    6   14                                                       
CONECT    6    5   25                                                       
CONECT    7   12   13                                                       
CONECT    8   11   25                                                       
CONECT    9   12   24                                                       
CONECT   10    1   11   20                                                  
CONECT   11    3    8   10   36                                             
CONECT   12    7    9   34   37                                             
CONECT   13    7   14   21   38                                             
CONECT   14    5   13   24   39                                             
CONECT   15    4   24   25   40                                             
CONECT   16   17   18   26   41                                             
CONECT   17   16   19   27   42                                             
CONECT   18   16   23   28   43                                             
CONECT   19   17   22   35   44                                             
CONECT   20   10   25   29   45                                             
CONECT   21   13   30   31                                                  
CONECT   22   19   32   33                                                  
CONECT   23   18   34   35   46                                             
CONECT   24    2    9   14   15                                             
CONECT   25    6    8   15   20                                             
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   22                                                            
CONECT   34   12   23                                                       
CONECT   35   19   23                                                       
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0240481
HETATM    1  C1  UNL     1      -4.917   2.470  -1.997  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.612   1.757  -0.926  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.413   0.283  -0.927  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.607  -0.413  -0.834  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.607   0.127   0.376  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.758  -1.249   0.901  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.747  -2.243   0.503  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.430  -1.664   0.050  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.303  -2.627   0.175  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.702  -3.917   0.832  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.168  -4.308   1.903  1.00  0.00           O  
HETATM   12  O3  UNL     1      -1.679  -4.748   0.295  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.900  -2.113   0.893  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.300  -0.716   0.548  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.262  -0.708  -0.461  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.470  -0.136  -0.015  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.746   0.931  -0.836  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.734   1.718  -0.265  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.076   2.801  -1.211  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.482   2.865  -2.312  1.00  0.00           O  
HETATM   21  O7  UNL     1       6.052   3.746  -0.884  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.971   0.909   0.061  1.00  0.00           C  
HETATM   23  O8  UNL     1       6.207   0.805   1.418  1.00  0.00           O  
HETATM   24  C16 UNL     1       5.875  -0.494  -0.500  1.00  0.00           C  
HETATM   25  O9  UNL     1       5.986  -0.425  -1.886  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.585  -1.159  -0.060  1.00  0.00           C  
HETATM   27  O10 UNL     1       4.824  -1.713   1.203  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.146   0.166   0.158  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.166  -0.321   0.736  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.180  -0.395   2.209  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.234   0.620   0.157  1.00  0.00           C  
HETATM   32  C22 UNL     1      -1.931   1.998   0.589  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.088   2.942   0.638  1.00  0.00           C  
HETATM   34  C24 UNL     1      -4.422   2.313   0.426  1.00  0.00           C  
HETATM   35  C25 UNL     1      -4.449   1.045   1.267  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.044   2.022  -2.956  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.055   3.562  -1.950  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.791  -0.046  -1.794  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.987  -0.471  -1.752  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.769  -1.629   0.567  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.865  -1.180   2.022  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.510  -2.873   1.410  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.137  -2.953  -0.255  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.578  -1.391  -1.034  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.032  -2.935  -0.854  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.304  -5.254   0.909  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.772  -2.251   1.987  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.767  -2.776   0.617  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.767  -0.258   1.445  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.374   0.177   1.044  1.00  0.00           H  
HETATM   51  H16 UNL     1       4.389   2.148   0.720  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.071   4.240  -0.010  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.860   1.386  -0.421  1.00  0.00           H  
HETATM   54  H19 UNL     1       7.184   0.594   1.532  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.716  -1.082  -0.100  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.729  -1.319  -2.253  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.314  -1.909  -0.815  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.380  -1.091   1.860  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.047   0.123  -0.947  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.346   1.235   0.437  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.441  -1.425   2.587  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.149  -0.117   2.579  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.864   0.293   2.727  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.024   0.565  -0.955  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.420   1.978   1.577  1.00  0.00           H  
HETATM   66  H31 UNL     1      -1.174   2.471  -0.107  1.00  0.00           H  
HETATM   67  H32 UNL     1      -3.124   3.454   1.640  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.001   3.789  -0.095  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.211   3.018   0.727  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.455   0.592   1.307  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.045   1.170   2.263  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3   34
CONECT    3    4    5   38
CONECT    4   39
CONECT    5    6   31   35
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   29   44
CONECT    9   10   13   45
CONECT   10   11   11   12
CONECT   12   46
CONECT   13   14   47   48
CONECT   14   15   28   49
CONECT   15   16
CONECT   16   17   26   50
CONECT   17   18
CONECT   18   19   22   51
CONECT   19   20   20   21
CONECT   21   52
CONECT   22   23   24   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   57
CONECT   27   58
CONECT   28   29   59   60
CONECT   29   30   31
CONECT   30   61   62   63
CONECT   31   32   64
CONECT   32   33   65   66
CONECT   33   34   67   68
CONECT   34   35   69
CONECT   35   70   71
END

HMDB0240481
     RDKit          3D
Atractyligenin 2-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -4.9167    2.4705   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.7566   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.2831   -0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6072   -0.4126   -0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    0.1270    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7584   -1.2488    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.2434    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -1.6636    0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3033   -2.6269    0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7021   -3.9175    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -4.3083    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -4.7481    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -2.1135    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.7163    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2617   -0.7076   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -0.1360   -0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7455    0.9308   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.7179   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0762    2.8010   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.8651   -2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    3.7463   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.9091    0.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2069    0.8050    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.4942   -0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9865   -0.4247   -1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -1.1594   -0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8239   -1.7128    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.1662    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.3213    0.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1803   -0.3949    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.6196    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9306    1.9976    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    2.9424    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    2.3127    0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4493    1.0445    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.0216   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    3.5624   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.0460   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.4710   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -1.6289    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -1.1799    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.8733    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -2.9532   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.3910   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.9353   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -5.2544    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -2.2514    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -2.7764    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.2582    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.1766    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    2.1477    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    4.2396   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    1.3865   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.5935    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -1.0817   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -1.3190   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.9088   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -1.0912    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.1234   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    1.2347    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -1.4249    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.1172    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    0.2929    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.5649   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.9782    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    2.4711   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    3.4538    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    3.7894   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    3.0177    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.5918    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    1.1702    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 31  5  1  0
 35  5  1  0
 29  8  1  0
 26 16  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  6
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  1
 16 50  1  1
 18 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 24 55  1  1
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  6
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  1
 35 70  1  0
 35 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-O-beta-D-Glucuronopyranosyl-atractyligenin	HMDB
2-O-beta-D-Glucuronopyranosylatractyligenin	HMDB
2-O-Β-D-glucuronopyranosyl-atractyligenin	HMDB
2-O-Β-D-glucuronopyranosylatractyligenin	HMDB
Atractyligenin glucuronide	HMDB
(2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0,.0,]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Atractyligenin 2-O-beta-D-glucuronopyranoside	HMDB
Atractyligenin 2-O-glucuronide	HMDB
Atractyligenin 2-O-β-D-glucuronopyranoside	HMDB
Atractyligenin monoglucuronide	HMDB
Atractyligenin 2-glucuronide	HMDB

Chemical Formula

C₂₅H₃₆O₁₀

Average Molecular Weight

496.553

Monoisotopic Molecular Weight

496.230847359

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C

InChI Identifier

InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24-,25-/m1/s1

InChI Key

OYOQJMWAEWJXTA-WNFLXSAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Kaurane diterpenoid
Diterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240481)

Process

Not Available

Role

Not Available

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
logP	0.46	ALOGPS
logP	0.34	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.17 m³·mol⁻¹	ChemAxon
Polarizability	51.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	222.318	30932474
DeepCCS	[M+Na]+	196.301	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Atractyligenin 2-glucuronide	[H][C@]12C[C@@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C	4424.8	Standard polar	33892256
Atractyligenin 2-glucuronide	[H][C@]12C[C@@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C	3793.5	Standard non polar	33892256
Atractyligenin 2-glucuronide	[H][C@]12C[C@@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C	4180.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Atractyligenin 2-glucuronide,1TMS,isomer #1	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3758.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TMS,isomer #2	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3825.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TMS,isomer #3	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3822.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TMS,isomer #4	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3818.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TMS,isomer #5	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3747.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TMS,isomer #6	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3864.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #1	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3747.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #10	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3801.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #11	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3720.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #12	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3769.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #13	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3798.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #14	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3705.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #15	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3745.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #2	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3672.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #3	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3736.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #4	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3726.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #5	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3716.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #6	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3811.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #7	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3715.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #8	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3772.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TMS,isomer #9	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3778.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #1	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3684.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #10	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3709.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #11	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3725.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #12	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3767.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #13	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3754.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #14	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3707.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #15	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3706.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #16	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3758.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #17	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3717.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #18	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3759.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #19	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3705.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #2	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3736.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #20	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3713.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #3	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3711.5	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #4	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3717.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #5	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3676.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #6	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3671.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #7	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3665.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #8	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3706.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TMS,isomer #9	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3723.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #1	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3681.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #10	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3719.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #11	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3718.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #12	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3696.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #13	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3738.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #14	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3705.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #15	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3708.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #2	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3674.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #3	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3664.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #4	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3707.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #5	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3704.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #6	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3704.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #7	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3666.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #8	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3677.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,4TMS,isomer #9	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3666.4	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,5TMS,isomer #1	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3669.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,5TMS,isomer #2	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3676.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,5TMS,isomer #3	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3679.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,5TMS,isomer #4	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3699.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,5TMS,isomer #5	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3674.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,5TMS,isomer #6	C=C1[C@H](O[Si](C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	3693.5	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TBDMS,isomer #1	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4019.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TBDMS,isomer #2	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4044.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TBDMS,isomer #3	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4038.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TBDMS,isomer #4	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4038.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TBDMS,isomer #5	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4018.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,1TBDMS,isomer #6	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4057.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #1	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4198.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #10	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4215.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #11	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4198.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #12	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4226.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #13	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4224.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #14	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4205.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #15	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4205.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #2	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4184.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #3	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4224.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #4	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4205.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #5	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4220.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #6	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4226.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #7	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4204.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #8	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4219.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,2TBDMS,isomer #9	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4231.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #1	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4350.5	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #10	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4389.6	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #11	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4367.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #12	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4384.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #13	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4391.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #14	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4366.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #15	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4376.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #16	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4408.7	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #17	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4364.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #18	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4386.3	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #19	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4369.5	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #2	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4383.9	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #20	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4365.0	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #3	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4369.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #4	C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4380.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #5	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4376.1	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #6	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4361.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #7	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4375.8	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #8	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4384.2	Semi standard non polar	33892256
Atractyligenin 2-glucuronide,3TBDMS,isomer #9	C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	4406.7	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 - Atractyligenin 2-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atractyligenin 2-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Atractyligenin 2-glucuronide 10V, Negative-QTOF	splash10-0002-0000900000-7b0ec0a03be8a8da3915	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atractyligenin 2-glucuronide 20V, Negative-QTOF	splash10-00mk-6214900000-397afed37bd647f8df55	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atractyligenin 2-glucuronide 40V, Negative-QTOF	splash10-0a4l-9016600000-5703033a2f694565effb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atractyligenin 2-glucuronide 10V, Positive-QTOF	splash10-0002-0011900000-6482a483266b9c4192e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atractyligenin 2-glucuronide 20V, Positive-QTOF	splash10-0kaa-0192600000-6cd75c7e3b53faeed00c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atractyligenin 2-glucuronide 40V, Positive-QTOF	splash10-0a59-0194400000-cafcb188165f56e35877	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB093670

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

156960878

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

Not Available

Showing metabocard for Atractyligenin 2-glucuronide (HMDB0240481)

MOL for HMDB0240481 (Atractyligenin 2-glucuronide)

3D MOL for HMDB0240481 (Atractyligenin 2-glucuronide)

3D SDF for HMDB0240481 (Atractyligenin 2-glucuronide)

3D-SDF for HMDB0240481 (Atractyligenin 2-glucuronide)

PDB for HMDB0240481 (Atractyligenin 2-glucuronide)

3D PDB for HMDB0240481 (Atractyligenin 2-glucuronide)

SMILES for HMDB0240481 (Atractyligenin 2-glucuronide)

INCHI for HMDB0240481 (Atractyligenin 2-glucuronide)

Structure for HMDB0240481 (Atractyligenin 2-glucuronide)

3D Structure for HMDB0240481 (Atractyligenin 2-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra