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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:29:30 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036357

Secondary Accession Numbers

HMDB36357

Metabolite Identification

Common Name

Oleanolic acid 3-[glucosyl-(1->4)-xyloside]

Description

Oleanolic acid 3-[glucosyl-(1->4)-xyloside] belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Oleanolic acid 3-[glucosyl-(1->4)-xyloside].

Structure

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


  Mrv0541 05061309052D          

 53 59  0  0  0  0            999 V2000
   11.1630    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644   -0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -2.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487   -2.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1223    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 20  7  2  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 25  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 13  1  0  0  0  0
 35 17  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 26  1  0  0  0  0
 37  5  1  0  0  0  0
 37 11  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38  6  1  0  0  0  0
 38 14  1  0  0  0  0
 38 20  1  0  0  0  0
 39 12  1  0  0  0  0
 39 25  1  0  0  0  0
 39 38  1  0  0  0  0
 40 15  1  0  0  0  0
 40 16  1  0  0  0  0
 40 21  1  0  0  0  0
 40 34  1  0  0  0  0
 41 18  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 19  1  0  0  0  0
 49 32  1  0  0  0  0
 50 22  1  0  0  0  0
 50 33  1  0  0  0  0
 51 23  1  0  0  0  0
 51 33  1  0  0  0  0
 52 26  1  0  0  0  0
 52 32  1  0  0  0  0
 39 53  1  0  0  0  0
M  END

HMDB0036357
     RDKit          3D
Oleanolic acid 3-[glucosyl-(1->4)-xyloside]
119125  0  0  0  0  0  0  0  0999 V2000
   -9.2116    2.3079   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    0.8712   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4794    0.4900   -2.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6106   -0.0041   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9008   -1.3164   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423   -1.1085    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207   -1.1976    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -2.2293    2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872   -0.1691    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -2.2362    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -2.0605    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -0.8332    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -1.0786   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    0.3753    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.5716    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    1.8889    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.6501    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.8189    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.7283    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    1.5227   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    1.1300   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.4648    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.1355   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    0.4262   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -0.4672    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    0.2442    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6038   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200   -0.1100   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    0.7174   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    0.5539   -1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974   -0.5051   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -1.8240   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -2.1807   -2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -0.1790   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3719    0.9917   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435   -0.1065    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    0.5176    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311    0.5554    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    1.7947    1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.3356   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.0294   -2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.9579   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.3444   -1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -0.5022    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.3490    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -1.9030    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.5048    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -1.3126    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -1.7374    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.4846    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -0.1327    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    0.2642    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267    0.5756   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8232    2.3956   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8446    2.7477   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    2.8944   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4402    1.3951   -3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5636    0.2511   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038   -0.3476   -3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6741   -0.1780   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    0.5247    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4513   -2.0739    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837   -1.7262   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2036   -0.0486    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362   -2.2370   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458   -3.1739    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -2.0087    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -2.9189    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -1.4185   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.1552   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.8706   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    2.4368    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    2.3979    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.6193   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.4912   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.3642    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    2.7491    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.8010    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.6354   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    1.3231   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.0187   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    0.4256   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    1.2554    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    1.2561    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.1594    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -0.3751    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    1.7103   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343    1.7694   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9653   -0.6058   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604   -1.8714   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697   -2.5997   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209   -3.0017   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4516   -1.0294   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2513    1.1102   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1021   -1.1641    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0216    0.4427    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0374    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    2.4470    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.8225   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004   -1.5724   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.7222   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    2.6064   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.2440    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.2648    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.4919    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.8973    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -2.6215    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.2005   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -1.0480   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.2025    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309052D          

 53 59  0  0  0  0            999 V2000
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  8  7  1  0  0  0  0
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 12  9  1  0  0  0  0
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 52 26  1  0  0  0  0
 52 32  1  0  0  0  0
 39 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036357

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)

> <INCHI_KEY>
LYHMQMDZVIXWAJ-UHFFFAOYSA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.9555

> <EXACT_MASS>
750.455427576

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3157329500694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.6834970840000008

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.94251656558656

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259165413775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639006674

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
192.48860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036357
     RDKit          3D
Oleanolic acid 3-[glucosyl-(1->4)-xyloside]
119125  0  0  0  0  0  0  0  0999 V2000
   -9.2116    2.3079   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    0.8712   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4794    0.4900   -2.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6106   -0.0041   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9008   -1.3164   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423   -1.1085    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207   -1.1976    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -2.2293    2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872   -0.1691    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -2.2362    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -2.0605    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -0.8332    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -1.0786   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    0.3753    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.5716    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    1.8889    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.6501    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.8189    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.7283    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    1.5227   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    1.1300   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.4648    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.1355   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    0.4262   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -0.4672    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    0.2442    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6038   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200   -0.1100   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    0.7174   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    0.5539   -1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974   -0.5051   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -1.8240   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -2.1807   -2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -0.1790   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3719    0.9917   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435   -0.1065    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    0.5176    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311    0.5554    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    1.7947    1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.3356   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.0294   -2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.9579   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.3444   -1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -0.5022    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.3490    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -1.9030    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.5048    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -1.3126    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -1.7374    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.4846    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -0.1327    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    0.2642    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267    0.5756   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8232    2.3956   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8446    2.7477   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    2.8944   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4402    1.3951   -3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5636    0.2511   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038   -0.3476   -3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6741   -0.1780   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    0.5247    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4513   -2.0739    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837   -1.7262   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2036   -0.0486    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362   -2.2370   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458   -3.1739    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -2.0087    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -2.9189    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -1.4185   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.1552   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.8706   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    2.4368    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    2.3979    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.6193   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.4912   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.3642    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    2.7491    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.8010    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.6354   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    1.3231   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.0187   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    0.4256   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    1.2554    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    1.2561    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.1594    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -0.3751    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    1.7103   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343    1.7694   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9653   -0.6058   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604   -1.8714   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697   -2.5997   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209   -3.0017   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4516   -1.0294   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2513    1.1102   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1021   -1.1641    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0216    0.4427    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0374    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    2.4470    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.8225   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004   -1.5724   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.7222   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    2.6064   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.2440    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.2648    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.4919    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.8973    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -2.6215    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.2005   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -1.0480   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.2025    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.6805    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.3478    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.3454    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -0.0651    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    0.8038    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.9242    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548    0.9887    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659   -0.2742   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858    1.4675   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 53119  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      20.838   6.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.817   6.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.815  -4.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.836  -4.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.159   1.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.160  -1.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.826   2.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.493   1.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.493  -2.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.492  -0.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.825   0.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.826  -2.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.161   4.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.494  -0.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.161   2.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.827   0.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.494   4.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.156  -4.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.491   0.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.160   1.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.494   2.570   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.156  -2.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.157  -0.510   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.159  -2.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.493   0.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.492  -2.050   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.822  -2.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.157  -2.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.822  -0.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.491  -2.820   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.156   0.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.824  -2.050   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.490  -0.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.161   1.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.828   4.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.826  -2.820   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.159  -0.510   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.160   0.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.827  -0.510   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.828   1.800   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.822  -5.130   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.489  -2.820   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.823  -2.820   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.489   0.260   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.491  -4.360   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.156   1.800   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.161  -0.510   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      24.495   1.800   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.824  -0.510   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.490  -2.050   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.823   0.260   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.158  -2.820   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.827   1.030   0.000  0.00  0.00           C+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7    8   20                                                       
CONECT    8    7   25                                                       
CONECT    9   12   24                                                       
CONECT   10   11   26                                                       
CONECT   11   10   37                                                       
CONECT   12    9   39                                                       
CONECT   13   15   35                                                       
CONECT   14   16   38                                                       
CONECT   15   13   40                                                       
CONECT   16   14   40                                                       
CONECT   17   21   35                                                       
CONECT   18   22   41                                                       
CONECT   19   23   49                                                       
CONECT   20    7   21   38                                                  
CONECT   21   17   20   40                                                  
CONECT   22   18   27   50                                                  
CONECT   23   19   28   51                                                  
CONECT   24    9   36   37                                                  
CONECT   25    8   37   39                                                  
CONECT   26   10   36   52                                                  
CONECT   27   22   29   42                                                  
CONECT   28   23   30   43                                                  
CONECT   29   27   31   44                                                  
CONECT   30   28   32   45                                                  
CONECT   31   29   33   46                                                  
CONECT   32   30   49   52                                                  
CONECT   33   31   50   51                                                  
CONECT   34   40   47   48                                                  
CONECT   35    1    2   13   17                                             
CONECT   36    3    4   24   26                                             
CONECT   37    5   11   24   25                                             
CONECT   38    6   14   20   39                                             
CONECT   39   12   25   38   53                                             
CONECT   40   15   16   21   34                                             
CONECT   41   18                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   34                                                            
CONECT   48   34                                                            
CONECT   49   19   32                                                       
CONECT   50   22   33                                                       
CONECT   51   23   33                                                       
CONECT   52   26   32                                                       
CONECT   53   39                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0036357
HETATM    1  C1  UNL     1      -9.212   2.308  -1.029  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.908   0.871  -1.359  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.479   0.490  -2.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.611  -0.004  -0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.901  -1.316  -0.258  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.542  -1.109   0.420  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.821  -1.198   1.872  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.446  -2.229   2.493  1.00  0.00           O  
HETATM    9  O2  UNL     1      -8.487  -0.169   2.557  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.652  -2.236   0.010  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.286  -2.061   0.604  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.641  -0.833   0.042  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.223  -1.079  -1.365  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.532   0.375   0.197  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.016   1.572   0.429  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.575   1.889   0.565  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.755   0.650   0.304  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.287   0.819   0.576  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.027   1.728   1.761  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.670   1.523  -0.609  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.686   1.130  -1.001  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.563   0.465   0.005  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.653  -0.135  -0.657  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.858   0.426  -0.317  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.744  -0.467   0.272  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.865   0.244   0.651  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.725   0.604  -0.559  1.00  0.00           C  
HETATM   28  O5  UNL     1       7.920  -0.110  -0.551  1.00  0.00           O  
HETATM   29  C24 UNL     1       9.043   0.717  -0.526  1.00  0.00           C  
HETATM   30  O6  UNL     1       9.720   0.554  -1.696  1.00  0.00           O  
HETATM   31  C25 UNL     1      10.597  -0.505  -1.727  1.00  0.00           C  
HETATM   32  C26 UNL     1       9.978  -1.824  -1.342  1.00  0.00           C  
HETATM   33  O7  UNL     1       8.938  -2.181  -2.179  1.00  0.00           O  
HETATM   34  C27 UNL     1      11.722  -0.179  -0.768  1.00  0.00           C  
HETATM   35  O8  UNL     1      12.372   0.992  -1.155  1.00  0.00           O  
HETATM   36  C28 UNL     1      11.144  -0.106   0.603  1.00  0.00           C  
HETATM   37  O9  UNL     1      12.115   0.518   1.423  1.00  0.00           O  
HETATM   38  C29 UNL     1       9.831   0.555   0.724  1.00  0.00           C  
HETATM   39  O10 UNL     1      10.034   1.795   1.378  1.00  0.00           O  
HETATM   40  C30 UNL     1       5.898   0.336  -1.783  1.00  0.00           C  
HETATM   41  O11 UNL     1       5.751  -1.029  -2.016  1.00  0.00           O  
HETATM   42  C31 UNL     1       4.518   0.958  -1.564  1.00  0.00           C  
HETATM   43  O12 UNL     1       4.650   2.344  -1.534  1.00  0.00           O  
HETATM   44  C32 UNL     1       0.847  -0.502   0.902  1.00  0.00           C  
HETATM   45  C33 UNL     1       1.246  -0.349   2.349  1.00  0.00           C  
HETATM   46  C34 UNL     1       1.307  -1.903   0.469  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.638  -0.505   0.686  1.00  0.00           C  
HETATM   48  C36 UNL     1      -1.318  -1.313   1.764  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.657  -1.737   1.144  1.00  0.00           C  
HETATM   50  C38 UNL     1      -3.444  -0.485   0.955  1.00  0.00           C  
HETATM   51  C39 UNL     1      -4.073  -0.133   2.291  1.00  0.00           C  
HETATM   52  C40 UNL     1      -7.004   0.264   0.093  1.00  0.00           C  
HETATM   53  C41 UNL     1      -7.427   0.576  -1.355  1.00  0.00           C  
HETATM   54  H1  UNL     1      -9.823   2.396  -0.096  1.00  0.00           H  
HETATM   55  H2  UNL     1      -9.845   2.748  -1.832  1.00  0.00           H  
HETATM   56  H3  UNL     1      -8.273   2.894  -0.868  1.00  0.00           H  
HETATM   57  H4  UNL     1      -9.440   1.395  -3.365  1.00  0.00           H  
HETATM   58  H5  UNL     1     -10.564   0.251  -2.586  1.00  0.00           H  
HETATM   59  H6  UNL     1      -8.904  -0.348  -3.105  1.00  0.00           H  
HETATM   60  H7  UNL     1     -10.674  -0.178  -0.617  1.00  0.00           H  
HETATM   61  H8  UNL     1      -9.534   0.525   0.644  1.00  0.00           H  
HETATM   62  H9  UNL     1      -9.451  -2.074   0.338  1.00  0.00           H  
HETATM   63  H10 UNL     1      -8.684  -1.726  -1.279  1.00  0.00           H  
HETATM   64  H11 UNL     1      -8.204  -0.049   3.534  1.00  0.00           H  
HETATM   65  H12 UNL     1      -6.636  -2.237  -1.103  1.00  0.00           H  
HETATM   66  H13 UNL     1      -7.146  -3.174   0.358  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.361  -2.009   1.703  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.627  -2.919   0.307  1.00  0.00           H  
HETATM   69  H16 UNL     1      -3.148  -1.419  -1.450  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.365  -0.155  -2.001  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.797  -1.871  -1.889  1.00  0.00           H  
HETATM   72  H19 UNL     1      -5.695   2.437   0.537  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.338   2.398   1.515  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.325   2.619  -0.250  1.00  0.00           H  
HETATM   75  H22 UNL     1      -2.831   0.491  -0.815  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.412   1.364   2.707  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.351   2.749   1.466  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.072   1.801   1.879  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.674   2.635  -0.452  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.364   1.323  -1.487  1.00  0.00           H  
HETATM   81  H28 UNL     1       1.210   2.019  -1.466  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.610   0.426  -1.885  1.00  0.00           H  
HETATM   83  H30 UNL     1       2.007   1.255   0.637  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.723   1.256   0.424  1.00  0.00           H  
HETATM   85  H32 UNL     1       5.620   1.159   1.226  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.513  -0.375   1.325  1.00  0.00           H  
HETATM   87  H34 UNL     1       6.930   1.710  -0.545  1.00  0.00           H  
HETATM   88  H35 UNL     1       8.634   1.769  -0.522  1.00  0.00           H  
HETATM   89  H36 UNL     1      10.965  -0.606  -2.772  1.00  0.00           H  
HETATM   90  H37 UNL     1       9.660  -1.871  -0.296  1.00  0.00           H  
HETATM   91  H38 UNL     1      10.770  -2.600  -1.471  1.00  0.00           H  
HETATM   92  H39 UNL     1       8.521  -3.002  -1.820  1.00  0.00           H  
HETATM   93  H40 UNL     1      12.452  -1.029  -0.818  1.00  0.00           H  
HETATM   94  H41 UNL     1      12.251   1.110  -2.137  1.00  0.00           H  
HETATM   95  H42 UNL     1      11.102  -1.164   1.001  1.00  0.00           H  
HETATM   96  H43 UNL     1      13.022   0.443   1.021  1.00  0.00           H  
HETATM   97  H44 UNL     1       9.201  -0.037   1.444  1.00  0.00           H  
HETATM   98  H45 UNL     1      10.479   2.447   0.812  1.00  0.00           H  
HETATM   99  H46 UNL     1       6.314   0.822  -2.691  1.00  0.00           H  
HETATM  100  H47 UNL     1       6.200  -1.572  -1.303  1.00  0.00           H  
HETATM  101  H48 UNL     1       3.938   0.722  -2.492  1.00  0.00           H  
HETATM  102  H49 UNL     1       4.976   2.606  -2.442  1.00  0.00           H  
HETATM  103  H50 UNL     1       1.815  -1.244   2.731  1.00  0.00           H  
HETATM  104  H51 UNL     1       0.385  -0.265   3.040  1.00  0.00           H  
HETATM  105  H52 UNL     1       1.980   0.492   2.478  1.00  0.00           H  
HETATM  106  H53 UNL     1       2.403  -1.897   0.310  1.00  0.00           H  
HETATM  107  H54 UNL     1       1.108  -2.622   1.294  1.00  0.00           H  
HETATM  108  H55 UNL     1       0.754  -2.201  -0.466  1.00  0.00           H  
HETATM  109  H56 UNL     1      -0.828  -1.048  -0.281  1.00  0.00           H  
HETATM  110  H57 UNL     1      -0.746  -2.202   2.037  1.00  0.00           H  
HETATM  111  H58 UNL     1      -1.601  -0.681   2.641  1.00  0.00           H  
HETATM  112  H59 UNL     1      -3.173  -2.348   1.915  1.00  0.00           H  
HETATM  113  H60 UNL     1      -2.515  -2.345   0.253  1.00  0.00           H  
HETATM  114  H61 UNL     1      -5.180  -0.065   2.258  1.00  0.00           H  
HETATM  115  H62 UNL     1      -3.729   0.804   2.719  1.00  0.00           H  
HETATM  116  H63 UNL     1      -3.862  -0.924   3.070  1.00  0.00           H  
HETATM  117  H64 UNL     1      -7.555   0.989   0.723  1.00  0.00           H  
HETATM  118  H65 UNL     1      -7.166  -0.274  -1.996  1.00  0.00           H  
HETATM  119  H66 UNL     1      -6.886   1.467  -1.727  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   53
CONECT    3   57   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   10   52
CONECT    7    8    8    9
CONECT    9   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   14   50
CONECT   13   69   70   71
CONECT   14   15   15   52
CONECT   15   16   72
CONECT   16   17   73   74
CONECT   17   18   50   75
CONECT   18   19   20   47
CONECT   19   76   77   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   44   83
CONECT   23   24
CONECT   24   25   42   84
CONECT   25   26
CONECT   26   27   85   86
CONECT   27   28   40   87
CONECT   28   29
CONECT   29   30   38   88
CONECT   30   31
CONECT   31   32   34   89
CONECT   32   33   90   91
CONECT   33   92
CONECT   34   35   36   93
CONECT   35   94
CONECT   36   37   38   95
CONECT   37   96
CONECT   38   39   97
CONECT   39   98
CONECT   40   41   42   99
CONECT   41  100
CONECT   42   43  101
CONECT   43  102
CONECT   44   45   46   47
CONECT   45  103  104  105
CONECT   46  106  107  108
CONECT   47   48  109
CONECT   48   49  110  111
CONECT   49   50  112  113
CONECT   50   51
CONECT   51  114  115  116
CONECT   52   53  117
CONECT   53  118  119
END

HMDB0036357
     RDKit          3D
Oleanolic acid 3-[glucosyl-(1->4)-xyloside]
119125  0  0  0  0  0  0  0  0999 V2000
   -9.2116    2.3079   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    0.8712   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4794    0.4900   -2.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6106   -0.0041   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9008   -1.3164   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423   -1.1085    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207   -1.1976    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -2.2293    2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872   -0.1691    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -2.2362    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -2.0605    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -0.8332    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -1.0786   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    0.3753    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.5716    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    1.8889    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.6501    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.8189    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.7283    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    1.5227   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    1.1300   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.4648    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.1355   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    0.4262   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -0.4672    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    0.2442    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6038   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200   -0.1100   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    0.7174   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    0.5539   -1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974   -0.5051   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -1.8240   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -2.1807   -2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -0.1790   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3719    0.9917   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435   -0.1065    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    0.5176    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311    0.5554    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    1.7947    1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.3356   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.0294   -2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.9579   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.3444   -1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -0.5022    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.3490    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -1.9030    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.5048    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -1.3126    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -1.7374    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.4846    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -0.1327    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    0.2642    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267    0.5756   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8232    2.3956   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8446    2.7477   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    2.8944   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4402    1.3951   -3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5636    0.2511   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038   -0.3476   -3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6741   -0.1780   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    0.5247    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4513   -2.0739    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837   -1.7262   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2036   -0.0486    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362   -2.2370   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458   -3.1739    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -2.0087    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -2.9189    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -1.4185   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.1552   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.8706   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    2.4368    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    2.3979    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.6193   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.4912   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.3642    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    2.7491    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.8010    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.6354   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    1.3231   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.0187   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    0.4256   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    1.2554    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    1.2561    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.1594    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -0.3751    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    1.7103   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343    1.7694   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9653   -0.6058   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604   -1.8714   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697   -2.5997   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209   -3.0017   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4516   -1.0294   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2513    1.1102   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1021   -1.1641    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0216    0.4427    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0374    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    2.4470    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.8225   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004   -1.5724   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.7222   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    2.6064   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.2440    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.2648    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.4919    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.8973    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -2.6215    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.2005   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -1.0480   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.2025    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.6805    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.3478    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.3454    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -0.0651    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    0.8038    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.9242    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548    0.9887    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659   -0.2742   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858    1.4675   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oleanolate 3-[glucosyl-(1->4)-xyloside]	Generator
10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₂

Average Molecular Weight

750.9555

Monoisotopic Molecular Weight

750.455427576

IUPAC Name

10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

215171-28-1

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)

InChI Key

LYHMQMDZVIXWAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036357)
Cell membrane (HMDB: HMDB0036357)

Cellular substructure

Extracellular (HMDB: HMDB0036357)
Membrane (HMDB: HMDB0036357)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036357)

Source

Endogenous

Endogenous (HMDB: HMDB0036357)

Plant

Fabaceae (HMDB: HMDB0036357)

Animal

Animal (HMDB: HMDB0036357)

Exogenous

Food

Food (HMDB: HMDB0036357)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036357)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036357)

Cellular process

Cell signaling (HMDB: HMDB0036357)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036357)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036357)

Nutrient

Nutrient (HMDB: HMDB0036357)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036357)

Emulsifier (HMDB: HMDB0036357)

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	0.034 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.68	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.49 m³·mol⁻¹	ChemAxon
Polarizability	84.32 Å³	ChemAxon
Number of Rings	7	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]+	265.853	31661259
DarkChem	[M-H]-	250.385	31661259
DeepCCS	[M-2H]-	296.32	30932474
DeepCCS	[M+Na]+	270.557	30932474
AllCCS	[M+H]+	272.6	32859911
AllCCS	[M+H-H2O]+	272.3	32859911
AllCCS	[M+NH4]+	272.8	32859911
AllCCS	[M+Na]+	272.8	32859911
AllCCS	[M-H]-	228.9	32859911
AllCCS	[M+Na-2H]-	234.3	32859911
AllCCS	[M+HCOO]-	240.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleanolic acid 3-[glucosyl-(1->4)-xyloside]	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3514.8	Standard polar	33892256
Oleanolic acid 3-[glucosyl-(1->4)-xyloside]	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5076.0	Standard non polar	33892256
Oleanolic acid 3-[glucosyl-(1->4)-xyloside]	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5864.3	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 - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] GC-MS (TMS_2_18) - 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 - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Positive-QTOF	splash10-05a9-0100960500-83c1c48703b7cc823202	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Positive-QTOF	splash10-0a4r-0100940000-590a6cec97d040c1672b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Positive-QTOF	splash10-0a59-1302920000-066634a57cadca4fc7e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Negative-QTOF	splash10-0a4s-2520870900-a92f26e110a56323105a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Negative-QTOF	splash10-0bti-1600950100-33d889d6bc9d3f79c327	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Negative-QTOF	splash10-0a4i-4400900000-d72bd054f698c3b9669e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Positive-QTOF	splash10-0udu-0005800900-c652b4d9bc921a7ccea9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Positive-QTOF	splash10-000f-0729400200-e49a1eacc927a6cd079c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Positive-QTOF	splash10-00kr-1930121000-ec63f26944b245007ce7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Negative-QTOF	splash10-0002-0000000900-048a7a8fa37116269128	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Negative-QTOF	splash10-000j-9712422500-4d6f154970cb24b0400d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Negative-QTOF	splash10-052f-9300020000-7ef9c09f7d8e56885c41	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB015232

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

13993779

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Oleanolic acid 3-[glucosyl-(1->4)-xyloside] (HMDB0036357)

MOL for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D MOL for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D SDF for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D-SDF for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

PDB for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D PDB for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

SMILES for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

INCHI for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

Structure for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D Structure for HMDB0036357 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra