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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:53:58 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041233

Secondary Accession Numbers

HMDB41233

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv0541 02241221522D          

 53 59  0  0  0  0            999 V2000
   -3.8884   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029   -1.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8884   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.9616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4595   -0.5491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4595   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.9616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7451    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.5491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0306    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3161   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3983    1.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3161    1.5135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1128    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8549   -1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6799   -1.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0924   -2.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6799   -2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8549   -2.9136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4424   -2.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4424   -3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0924   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9174   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0924   -3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9174   -0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -2.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3799   -2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5549   -2.9136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1424   -2.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3174   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  6  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 48  1  1  0  0  0
  6 23  1  1  0  0  0
 10 24  1  1  0  0  0
 13 25  1  6  0  0  0
 20 26  1  1  0  0  0
 19 27  1  6  0  0  0
 18 28  1  1  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 50  1  1  0  0  0
 35 37  1  6  0  0  0
 32 38  1  1  0  0  0
 33 39  1  6  0  0  0
 34 40  1  1  0  0  0
 38 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 49  1  6  0  0  0
 44 50  1  6  0  0  0
 45 51  1  1  0  0  0
 28 52  1  0  0  0  0
 28 53  2  0  0  0  0
M  END

HMDB0041233
     RDKit          3D
Ursolic acid 3-[glucosyl-(1->4)-xyloside]
119125  0  0  0  0  0  0  0  0999 V2000
   -6.6495    0.3140   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    0.6083   -1.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8457   -0.6279   -0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4110   -0.8403   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.5173   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.8195   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -0.6466   -0.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1847   -0.5692   -0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4377   -1.8387   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.0029   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.2057   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.5366   -0.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3244   -0.5066   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.2160   -0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0689   -1.0253   -1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.6193   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -0.9618   -0.9454 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0320    0.1713   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112    0.0526   -0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0150    0.2031    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   -0.1464    0.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0318    0.4785    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    1.8487    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    0.2142   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0880   -0.9063   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442    1.3484   -1.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6508    2.5866   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    1.1837   -1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4787    0.9264   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -1.5233    0.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9941   -2.7411   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.4732    0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2726    0.6858    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.9637    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5962    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    2.5135    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5372    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.3254    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.4565    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -0.6154    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2335   -1.8954    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -0.3109    1.0362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0277    1.1583    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -0.9641    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -0.5839    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -0.8040    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2574   -2.1825    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -2.3572    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -3.3202    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9367    0.1157    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3606    0.2610   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577    1.2202   -1.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4610    2.5797   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348   -0.6336   -3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.2588   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    1.1874   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    1.4113   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614   -1.4433   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.9150   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.9436   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -2.7999   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    0.2626   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -2.6905   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -2.0829   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.9332    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    1.0194   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.6323   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -0.7144   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.9759   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.3646   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.8250   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    0.4683   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -1.1637   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635   -1.7305   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   -0.9428   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -1.2475    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    0.2152    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    0.0870    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344    2.2810    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0763    0.4917   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101   -0.8071   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639    1.3807   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177    3.2192   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    2.0959   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.1822   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -1.5873    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -3.2824    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.8062    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    1.4768    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    1.1757    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.4659    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    1.0017    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    2.9146    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.8350   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.8713    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    1.4132    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.2598    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.5904    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    1.4208    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    0.4530    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -2.7349    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.6578    3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -2.2366    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    1.4436    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    1.3758    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.8411    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -2.0485    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5916    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.2481    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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 53118  1  0
 53119  1  0
M  END


  Mrv0541 02241221522D          

 53 59  0  0  0  0            999 V2000
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   -4.6029   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5549   -1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -2.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3799   -2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5549   -2.9136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3174   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6174   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1128   -0.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 21 22  1  0  0  0  0
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  3 48  1  1  0  0  0
  6 23  1  1  0  0  0
 10 24  1  1  0  0  0
 13 25  1  6  0  0  0
 20 26  1  1  0  0  0
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  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 50  1  1  0  0  0
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 32 38  1  1  0  0  0
 33 39  1  6  0  0  0
 34 40  1  1  0  0  0
 38 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
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 45 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 49  1  6  0  0  0
 44 50  1  6  0  0  0
 45 51  1  1  0  0  0
 28 52  1  0  0  0  0
 28 53  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041233

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)53-34-32(46)30(44)24(19-50-34)52-35-33(47)31(45)29(43)23(18-42)51-35/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23-,24-,25?,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1

> <INCHI_KEY>
HGUUEBLQXKUYIA-XQMBFJMNSA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.9555

> <EXACT_MASS>
750.455427576

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.25782951973163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,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>
3.69

> <JCHEM_LOGP>
3.6704690603333328

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.942516565580487

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125394784814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639006674

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
192.56210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041233
     RDKit          3D
Ursolic acid 3-[glucosyl-(1->4)-xyloside]
119125  0  0  0  0  0  0  0  0999 V2000
   -6.6495    0.3140   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    0.6083   -1.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8457   -0.6279   -0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4110   -0.8403   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.5173   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.8195   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -0.6466   -0.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1847   -0.5692   -0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4377   -1.8387   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.0029   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.2057   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.5366   -0.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3244   -0.5066   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.2160   -0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0689   -1.0253   -1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.6193   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -0.9618   -0.9454 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0320    0.1713   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112    0.0526   -0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0150    0.2031    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   -0.1464    0.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0318    0.4785    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    1.8487    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    0.2142   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0880   -0.9063   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442    1.3484   -1.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6508    2.5866   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    1.1837   -1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4787    0.9264   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -1.5233    0.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9941   -2.7411   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.4732    0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2726    0.6858    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.9637    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5962    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    2.5135    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5372    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.3254    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.4565    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -0.6154    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2335   -1.8954    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -0.3109    1.0362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0277    1.1583    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -0.9641    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -0.5839    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -0.8040    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2574   -2.1825    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -2.3572    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -3.3202    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9367    0.1157    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3606    0.2610   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577    1.2202   -1.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4610    2.5797   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348   -0.6336   -3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.2588   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7447   -1.9436   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1484   -2.6905   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2723   -0.6323   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3430    0.4683   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -1.1637   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6008   -0.9428   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -1.2475    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    0.2152    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    0.0870    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344    2.2810    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0763    0.4917   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101   -0.8071   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639    1.3807   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177    3.2192   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    2.0959   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.1822   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -1.5873    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -3.2824    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.8062    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    1.4768    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    1.1757    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.4659    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    1.0017    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    2.9146    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.8350   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.8713    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    1.4132    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.2598    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.5904    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    1.4208    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    0.4530    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -2.7349    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.6578    3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -2.2366    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    1.4436    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    1.3758    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.8411    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -2.0485    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5916    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.2481    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1240   -3.7763   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7403   -0.2695    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6377    1.1049    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3947    0.5960   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2350   -0.7184   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    1.4010   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5155    2.8000   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1587    3.3649   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7742    2.7121    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53119  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.258  -1.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.592  -1.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.592  -3.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.258  -4.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.925  -3.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.925  -1.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.591  -1.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.591  -4.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.258  -3.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.258  -1.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.258   1.285   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.591   0.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.924  -1.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.924   0.515   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.590   1.285   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.590  -1.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.743  -1.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.743   0.515   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.743   3.595   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.590   2.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.077   1.285   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.077   2.825   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.925  -0.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.258  -0.255   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.924  -2.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.924   3.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.743   5.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.077  -0.255   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.028  -5.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.170  -5.194   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -18.396  -2.771   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -19.936  -2.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.706  -4.105   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.936  -5.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.396  -5.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.626  -4.105   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -17.626  -6.772   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -20.706  -1.438   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -22.246  -4.105   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -20.706  -6.772   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -22.246  -1.438   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.236  -2.771   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.776  -2.771   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.546  -4.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.776  -5.439   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.236  -5.439   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.466  -4.105   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.926  -4.105   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -11.466  -6.772   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -16.086  -4.105   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.546  -6.772   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.411   0.515   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.077  -1.795   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   23                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   24                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   25                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   28                                             
CONECT   19   20   22   27                                                  
CONECT   20   15   19   26                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    6                                                            
CONECT   24   10                                                            
CONECT   25   13                                                            
CONECT   26   20                                                            
CONECT   27   19                                                            
CONECT   28   18   52   53                                                  
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   31   35   50                                                  
CONECT   37   35                                                            
CONECT   38   32   41                                                       
CONECT   39   33                                                            
CONECT   40   34                                                            
CONECT   41   38                                                            
CONECT   42   43   47                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   49                                                  
CONECT   47   42   46   48                                                  
CONECT   48    3   47                                                       
CONECT   49   46                                                            
CONECT   50   36   44                                                       
CONECT   51   45                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0041233
HETATM    1  C1  UNL     1      -6.650   0.314  -2.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.007   0.608  -1.325  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.846  -0.628  -0.500  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.411  -0.840  -0.187  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.681  -1.517  -1.028  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.242  -1.820  -0.870  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.666  -0.647  -0.101  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.185  -0.569  -0.184  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.438  -1.839  -0.083  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.861   0.003  -1.583  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.585   0.206  -1.819  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.425   0.537  -0.617  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.324  -0.507  -0.322  1.00  0.00           O  
HETATM   14  C13 UNL     1       3.632  -0.216  -0.602  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.069  -1.025  -1.670  1.00  0.00           O  
HETATM   16  C14 UNL     1       5.356  -0.619  -2.031  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.361  -0.962  -0.945  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.032   0.171  -0.494  1.00  0.00           O  
HETATM   19  C16 UNL     1       8.411   0.053  -0.644  1.00  0.00           C  
HETATM   20  O4  UNL     1       9.015   0.203   0.590  1.00  0.00           O  
HETATM   21  C17 UNL     1      10.361  -0.146   0.569  1.00  0.00           C  
HETATM   22  C18 UNL     1      11.032   0.478   1.757  1.00  0.00           C  
HETATM   23  O5  UNL     1      10.954   1.849   1.781  1.00  0.00           O  
HETATM   24  C19 UNL     1      11.026   0.214  -0.732  1.00  0.00           C  
HETATM   25  O6  UNL     1      11.088  -0.906  -1.559  1.00  0.00           O  
HETATM   26  C20 UNL     1      10.344   1.348  -1.440  1.00  0.00           C  
HETATM   27  O7  UNL     1      10.651   2.587  -0.874  1.00  0.00           O  
HETATM   28  C21 UNL     1       8.867   1.184  -1.537  1.00  0.00           C  
HETATM   29  O8  UNL     1       8.479   0.926  -2.863  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.583  -1.523   0.224  1.00  0.00           C  
HETATM   31  O9  UNL     1       4.994  -2.741  -0.060  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.522  -0.473   0.582  1.00  0.00           C  
HETATM   33  O10 UNL     1       5.273   0.686   0.894  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.697   0.964   0.584  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.508   0.596   1.810  1.00  0.00           C  
HETATM   36  C26 UNL     1       0.740   2.513   0.612  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.714   0.537   0.729  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.184   0.325   2.151  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.714   0.456   2.084  1.00  0.00           C  
HETATM   40  C30 UNL     1      -3.332  -0.615   1.213  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.233  -1.895   2.006  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.801  -0.311   1.036  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.028   1.158   1.259  1.00  0.00           C  
HETATM   44  C34 UNL     1      -5.632  -0.964   2.156  1.00  0.00           C  
HETATM   45  C35 UNL     1      -7.067  -0.584   2.026  1.00  0.00           C  
HETATM   46  C36 UNL     1      -7.708  -0.804   0.693  1.00  0.00           C  
HETATM   47  C37 UNL     1      -8.257  -2.182   0.712  1.00  0.00           C  
HETATM   48  O11 UNL     1      -9.491  -2.357   0.680  1.00  0.00           O  
HETATM   49  O12 UNL     1      -7.457  -3.320   0.766  1.00  0.00           O  
HETATM   50  C38 UNL     1      -8.937   0.116   0.669  1.00  0.00           C  
HETATM   51  C39 UNL     1      -9.361   0.261  -0.777  1.00  0.00           C  
HETATM   52  C40 UNL     1      -8.358   1.220  -1.379  1.00  0.00           C  
HETATM   53  C41 UNL     1      -8.461   2.580  -0.724  1.00  0.00           C  
HETATM   54  H1  UNL     1      -7.135  -0.634  -3.119  1.00  0.00           H  
HETATM   55  H2  UNL     1      -5.547   0.259  -2.851  1.00  0.00           H  
HETATM   56  H3  UNL     1      -6.981   1.187  -3.372  1.00  0.00           H  
HETATM   57  H4  UNL     1      -6.244   1.411  -1.092  1.00  0.00           H  
HETATM   58  H5  UNL     1      -7.161  -1.443  -1.234  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.158  -1.915  -1.950  1.00  0.00           H  
HETATM   60  H7  UNL     1      -2.745  -1.944  -1.861  1.00  0.00           H  
HETATM   61  H8  UNL     1      -3.090  -2.800  -0.350  1.00  0.00           H  
HETATM   62  H9  UNL     1      -3.055   0.263  -0.657  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.148  -2.690  -0.056  1.00  0.00           H  
HETATM   64  H11 UNL     1       0.192  -2.083  -0.993  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.255  -1.933   0.775  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.355   1.019  -1.571  1.00  0.00           H  
HETATM   67  H14 UNL     1      -1.272  -0.632  -2.376  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.045  -0.714  -2.290  1.00  0.00           H  
HETATM   69  H16 UNL     1       0.674   0.976  -2.632  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.104   1.365  -0.980  1.00  0.00           H  
HETATM   71  H18 UNL     1       3.768   0.825  -0.986  1.00  0.00           H  
HETATM   72  H19 UNL     1       5.343   0.468  -2.219  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.616  -1.164  -2.959  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.064  -1.731  -1.331  1.00  0.00           H  
HETATM   75  H22 UNL     1       8.601  -0.943  -1.096  1.00  0.00           H  
HETATM   76  H23 UNL     1      10.419  -1.247   0.682  1.00  0.00           H  
HETATM   77  H24 UNL     1      12.128   0.215   1.789  1.00  0.00           H  
HETATM   78  H25 UNL     1      10.619   0.087   2.707  1.00  0.00           H  
HETATM   79  H26 UNL     1      11.834   2.281   1.996  1.00  0.00           H  
HETATM   80  H27 UNL     1      12.076   0.492  -0.497  1.00  0.00           H  
HETATM   81  H28 UNL     1      10.610  -0.807  -2.400  1.00  0.00           H  
HETATM   82  H29 UNL     1      10.764   1.381  -2.476  1.00  0.00           H  
HETATM   83  H30 UNL     1       9.918   3.219  -1.126  1.00  0.00           H  
HETATM   84  H31 UNL     1       8.326   2.096  -1.211  1.00  0.00           H  
HETATM   85  H32 UNL     1       7.511   1.182  -2.957  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.301  -1.587   1.077  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.907  -3.282   0.760  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.008  -0.806   1.488  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.800   1.477   0.508  1.00  0.00           H  
HETATM   90  H37 UNL     1       2.469   1.176   1.710  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.693  -0.466   1.942  1.00  0.00           H  
HETATM   92  H39 UNL     1       1.051   1.002   2.730  1.00  0.00           H  
HETATM   93  H40 UNL     1      -0.132   2.915   1.140  1.00  0.00           H  
HETATM   94  H41 UNL     1       0.652   2.835  -0.458  1.00  0.00           H  
HETATM   95  H42 UNL     1       1.704   2.871   0.989  1.00  0.00           H  
HETATM   96  H43 UNL     1      -1.347   1.413   0.363  1.00  0.00           H  
HETATM   97  H44 UNL     1      -0.890   1.260   2.719  1.00  0.00           H  
HETATM   98  H45 UNL     1      -0.851  -0.590   2.614  1.00  0.00           H  
HETATM   99  H46 UNL     1      -2.835   1.421   1.546  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.110   0.453   3.115  1.00  0.00           H  
HETATM  101  H48 UNL     1      -3.787  -2.735   1.543  1.00  0.00           H  
HETATM  102  H49 UNL     1      -3.583  -1.658   3.033  1.00  0.00           H  
HETATM  103  H50 UNL     1      -2.185  -2.237   2.136  1.00  0.00           H  
HETATM  104  H51 UNL     1      -6.102   1.444   1.264  1.00  0.00           H  
HETATM  105  H52 UNL     1      -4.698   1.376   2.294  1.00  0.00           H  
HETATM  106  H53 UNL     1      -4.538   1.841   0.581  1.00  0.00           H  
HETATM  107  H54 UNL     1      -5.578  -2.049   2.158  1.00  0.00           H  
HETATM  108  H55 UNL     1      -5.301  -0.592   3.148  1.00  0.00           H  
HETATM  109  H56 UNL     1      -7.590  -1.248   2.793  1.00  0.00           H  
HETATM  110  H57 UNL     1      -7.319   0.425   2.473  1.00  0.00           H  
HETATM  111  H58 UNL     1      -7.124  -3.776  -0.082  1.00  0.00           H  
HETATM  112  H59 UNL     1      -9.740  -0.270   1.319  1.00  0.00           H  
HETATM  113  H60 UNL     1      -8.638   1.105   1.073  1.00  0.00           H  
HETATM  114  H61 UNL     1     -10.395   0.596  -0.849  1.00  0.00           H  
HETATM  115  H62 UNL     1      -9.235  -0.718  -1.274  1.00  0.00           H  
HETATM  116  H63 UNL     1      -8.744   1.401  -2.429  1.00  0.00           H  
HETATM  117  H64 UNL     1      -9.515   2.800  -0.468  1.00  0.00           H  
HETATM  118  H65 UNL     1      -8.159   3.365  -1.474  1.00  0.00           H  
HETATM  119  H66 UNL     1      -7.774   2.712   0.128  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4   46   58
CONECT    4    5    5   42
CONECT    5    6   59
CONECT    6    7   60   61
CONECT    7    8   40   62
CONECT    8    9   10   37
CONECT    9   63   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   34   70
CONECT   13   14
CONECT   14   15   32   71
CONECT   15   16
CONECT   16   17   72   73
CONECT   17   18   30   74
CONECT   18   19
CONECT   19   20   28   75
CONECT   20   21
CONECT   21   22   24   76
CONECT   22   23   77   78
CONECT   23   79
CONECT   24   25   26   80
CONECT   25   81
CONECT   26   27   28   82
CONECT   27   83
CONECT   28   29   84
CONECT   29   85
CONECT   30   31   32   86
CONECT   31   87
CONECT   32   33   88
CONECT   33   89
CONECT   34   35   36   37
CONECT   35   90   91   92
CONECT   36   93   94   95
CONECT   37   38   96
CONECT   38   39   97   98
CONECT   39   40   99  100
CONECT   40   41   42
CONECT   41  101  102  103
CONECT   42   43   44
CONECT   43  104  105  106
CONECT   44   45  107  108
CONECT   45   46  109  110
CONECT   46   47   50
CONECT   47   48   48   49
CONECT   49  111
CONECT   50   51  112  113
CONECT   51   52  114  115
CONECT   52   53  116
CONECT   53  117  118  119
END

HMDB0041233
     RDKit          3D
Ursolic acid 3-[glucosyl-(1->4)-xyloside]
119125  0  0  0  0  0  0  0  0999 V2000
   -6.6495    0.3140   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    0.6083   -1.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8457   -0.6279   -0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4110   -0.8403   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.5173   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.8195   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -0.6466   -0.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1847   -0.5692   -0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4377   -1.8387   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.0029   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.2057   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.5366   -0.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3244   -0.5066   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.2160   -0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0689   -1.0253   -1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.6193   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -0.9618   -0.9454 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0320    0.1713   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112    0.0526   -0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0150    0.2031    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   -0.1464    0.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0318    0.4785    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    1.8487    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    0.2142   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0880   -0.9063   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442    1.3484   -1.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6508    2.5866   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    1.1837   -1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4787    0.9264   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -1.5233    0.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9941   -2.7411   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.4732    0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2726    0.6858    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.9637    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5962    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    2.5135    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5372    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.3254    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.4565    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -0.6154    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2335   -1.8954    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -0.3109    1.0362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0277    1.1583    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -0.9641    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -0.5839    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -0.8040    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2574   -2.1825    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -2.3572    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -3.3202    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9367    0.1157    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3606    0.2610   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577    1.2202   -1.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4610    2.5797   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348   -0.6336   -3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.2588   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    1.1874   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    1.4113   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614   -1.4433   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.9150   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.9436   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -2.7999   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    0.2626   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -2.6905   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -2.0829   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.9332    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    1.0194   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.6323   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -0.7144   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.9759   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.3646   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.8250   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    0.4683   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -1.1637   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635   -1.7305   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   -0.9428   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -1.2475    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    0.2152    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    0.0870    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344    2.2810    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0763    0.4917   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101   -0.8071   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639    1.3807   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177    3.2192   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    2.0959   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.1822   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -1.5873    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -3.2824    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.8062    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    1.4768    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    1.1757    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.4659    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    1.0017    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    2.9146    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.8350   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.8713    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    1.4132    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.2598    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.5904    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    1.4208    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    0.4530    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -2.7349    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.6578    3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -2.2366    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    1.4436    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    1.3758    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.8411    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -2.0485    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5916    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.2481    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.4251    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240   -3.7763   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7403   -0.2695    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6377    1.1049    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3947    0.5960   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2350   -0.7184   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    1.4010   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5155    2.8000   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1587    3.3649   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7742    2.7121    0.1284 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
Ursolate 3-[glucosyl-(1->4)-xyloside]	Generator
(1S,2R,4AS,6as,6BR,10S,12ar,12BR,14BS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,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

(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,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

(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

169303-86-0

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)53-34-32(46)30(44)24(19-50-34)52-35-33(47)31(45)29(43)23(18-42)51-35/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23-,24-,25?,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1

InChI Key

HGUUEBLQXKUYIA-XQMBFJMNSA-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: HMDB0041233)
Cell membrane (HMDB: HMDB0041233)

Cellular substructure

Extracellular (HMDB: HMDB0041233)
Membrane (HMDB: HMDB0041233)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041233)

Source

Endogenous

Endogenous (HMDB: HMDB0041233)

Plant

Plant (HMDB: HMDB0041233)

Animal

Animal (HMDB: HMDB0041233)

Exogenous

Food

Food (HMDB: HMDB0041233)

Herb and spice

Herb

Sweet marjoram (FooDB: FOOD00122)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041233)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041233)

Cellular process

Cell signaling (HMDB: HMDB0041233)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041233)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041233)

Nutrient

Nutrient (HMDB: HMDB0041233)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041233)

Emulsifier (HMDB: HMDB0041233)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	286 °C	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	0.033 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.67	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	192.56 m³·mol⁻¹	ChemAxon
Polarizability	83.26 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
DeepCCS	[M-2H]-	283.988	30932474
DeepCCS	[M+Na]+	257.755	30932474
AllCCS	[M+H]+	269.8	32859911
AllCCS	[M+H-H2O]+	269.6	32859911
AllCCS	[M+NH4]+	270.0	32859911
AllCCS	[M+Na]+	270.1	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	234.4	32859911
AllCCS	[M+HCOO]-	240.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ursolic acid 3-[glucosyl-(1->4)-xyloside]	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	3433.9	Standard polar	33892256
Ursolic acid 3-[glucosyl-(1->4)-xyloside]	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	5514.1	Standard non polar	33892256
Ursolic acid 3-[glucosyl-(1->4)-xyloside]	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	5781.0	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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic 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 - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Positive-QTOF	splash10-05a9-0100960500-9d0bb16435efa8761ccc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Positive-QTOF	splash10-0a4r-0100940000-9ed3972791ac7cdbc74b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Positive-QTOF	splash10-0a59-1403920000-30070755472160680611	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Negative-QTOF	splash10-0ap1-2520870900-f4be4bf2758eea03691b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Negative-QTOF	splash10-0bti-1600950100-026eeaca8de941ea99d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Negative-QTOF	splash10-0a4i-3400900000-86240fd687d9ec11ce32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Negative-QTOF	splash10-0002-0000000900-c7a13ee3b085b16e695a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Negative-QTOF	splash10-000j-9702522500-459c1407165aaee78bb2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Negative-QTOF	splash10-052f-9300021000-aaaeb8673fec2478055a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 10V, Positive-QTOF	splash10-0f79-0011900700-69784ecc363dac9ab65c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 20V, Positive-QTOF	splash10-000f-0649420200-c4201aca98dd07b089f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursolic acid 3-[glucosyl-(1->4)-xyloside] 40V, Positive-QTOF	splash10-014r-2910201000-936ab13d0232101f38b8	2021-09-25	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

FDB021136

KNApSAcK ID

Not Available

Chemspider ID

35015136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753079

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 Ursolic acid 3-[glucosyl-(1->4)-xyloside] (HMDB0041233)

MOL for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

3D MOL for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

3D SDF for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

3D-SDF for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

PDB for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

3D PDB for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

SMILES for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

INCHI for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

Structure for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

3D Structure for HMDB0041233 (Ursolic acid 3-[glucosyl-(1->4)-xyloside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra