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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:17:51 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038019

Secondary Accession Numbers

HMDB38019

Metabolite Identification

Common Name

28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside

Description

28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside.

Structure

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

  Mrv0541 02241209372D          

 53 59  0  0  0  0            999 V2000
   -0.3568   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  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
 44 45  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0038019
     RDKit          3D
28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside
117123  0  0  0  0  0  0  0  0999 V2000
   -2.5804    3.1083    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    2.1944   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    2.7442   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    3.7290   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    1.6504   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    0.4862   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.2379   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.7479   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843   -1.9771   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    0.0576    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143   -0.5110    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8674    0.1396    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1112   -0.3520    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1006    0.7845    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1282    1.2779   -1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1375   -0.9762    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4490   -0.9474    2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1930   -0.2696    2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5327    1.0816    2.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -0.3801    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677   -1.5874    2.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.3416   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.8079   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -0.7528    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.9563    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.5090   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    1.2348   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.8943   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.0940   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.6221   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.1103    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.6497   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    1.1817   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    0.0132    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    0.3822    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638   -0.2238    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845   -0.8986    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123   -1.7839    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573   -1.4806   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4044   -2.2585   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012   -0.0231   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0419    0.0634   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817    0.7795   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653    1.5992    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -0.7075    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804   -0.8177    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.1040    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.0702    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -0.6655    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.4389    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.8442    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -2.3691    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.7963   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    4.1619    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.7888    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    3.3390   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    3.7187   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    4.7538   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037    3.3285   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    1.4917   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    1.9781   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -0.3076   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.7652   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -1.5934    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3812   -1.0841   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8106    1.6674    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1329    0.5179    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3130    1.0084   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7913   -2.0467    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778   -1.5570    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911   -0.6988    3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271    1.3210    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241    0.4371    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -2.1520    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1541   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.2320   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.6628   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1826   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -1.9071    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -1.2038    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.0842    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    2.1733   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.5058   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.8545   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.9008   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.7786   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.4314    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    2.3152    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.3228   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    1.3281   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.0593   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    1.4443   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -0.6867   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423   -0.8854   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3463   -1.8671    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -2.7907    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195   -1.8612   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -2.9610   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702    0.4242   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -0.7730   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    1.4281   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    2.3630    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899   -1.5655    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1044    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    0.1968    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241209372D          

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M  END
> <DATABASE_ID>
HMDB0038019

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)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)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3

> <INCHI_KEY>
TXWFEKCXGJREKU-UHFFFAOYSA-N

> <FORMULA>
C41H64O12

> <MOLECULAR_WEIGHT>
748.9397

> <EXACT_MASS>
748.439777512

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
83.11158319302916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.825590801666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.453025765910283

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919450911221917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801791703

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
192.35750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038019
     RDKit          3D
28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside
117123  0  0  0  0  0  0  0  0999 V2000
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   -3.9028    0.4862   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4257    2.1103    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3037    3.3285   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    1.4917   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    1.9781   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0549    0.7652   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -1.5934    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3812   -1.0841   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8106    1.6674    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1329    0.5179    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7913   -2.0467    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778   -1.5570    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911   -0.6988    3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271    1.3210    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241    0.4371    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -2.1520    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1541   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.2320   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.6628   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1826   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -1.9071    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -1.2038    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.0842    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    2.1733   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.5058   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.8545   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.9008   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.7786   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.4314    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    2.3152    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.3228   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    1.3281   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.0593   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    1.4443   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -0.6867   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423   -0.8854   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3463   -1.8671    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -2.7907    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195   -1.8612   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -2.9610   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702    0.4242   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -0.7730   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    1.4281   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    2.3630    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899   -1.5655    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1044    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    0.1968    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -2.4994    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -2.8250    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -2.2703   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.9515    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.2664    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -1.6897    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    0.6398    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.9718    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.9441    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.6025   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -2.7005    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5789    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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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      -0.666  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.333  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666   3.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   2.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   1.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666   0.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.666   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001   0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.666  -1.721   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.667  -1.721   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.667  -0.181   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.002   0.589   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.335   5.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.335   3.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.667   2.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.667   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.335   0.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.335  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.666  -0.951   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.666  -2.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.333  -0.181   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.333  -1.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.668  -0.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.002  -1.721   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.002  -3.261   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.335  -4.031   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.658  -5.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.668  -4.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.677  -5.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.669  -3.261   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.001  -4.031   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.336  -3.261   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.336  -1.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.001  -0.951   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.669  -1.721   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.671  -0.951   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.001   0.589   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.335  -0.951   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.337  -0.181   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.669   0.589   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.004  -0.181   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.004  -1.721   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.669  -2.491   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.337  -1.721   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.336   0.589   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.671  -0.181   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.336  -2.491   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.669  -4.031   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.002  -2.491   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.104  -3.056   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2   25   31                                                  
CONECT    4    5                                                            
CONECT    5    4    6   16                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11    1   10   22   53                                             
CONECT   12   13                                                            
CONECT   13   12   14   19                                                  
CONECT   14   13   42                                                       
CONECT   15   16                                                            
CONECT   16    5   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    6   13   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    7   11   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    3   10   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   33                                                       
CONECT   30   31                                                            
CONECT   31    3   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   29   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   41                                                  
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41   38                                                            
CONECT   42   14   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   42   46   52                                                  
CONECT   48   44   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   11                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0038019
HETATM    1  C1  UNL     1      -2.580   3.108   0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.105   2.194  -0.534  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.985   2.744  -1.591  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.989   3.729  -0.978  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.783   1.650  -2.208  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.903   0.486  -2.419  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.463  -0.238  -1.148  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.717  -0.748  -0.518  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.984  -1.977  -0.596  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.618   0.058   0.152  1.00  0.00           O  
HETATM   11  C9  UNL     1      -6.814  -0.511   0.724  1.00  0.00           C  
HETATM   12  O3  UNL     1      -7.867   0.140   0.114  1.00  0.00           O  
HETATM   13  C10 UNL     1      -9.111  -0.352   0.439  1.00  0.00           C  
HETATM   14  C11 UNL     1     -10.101   0.785   0.297  1.00  0.00           C  
HETATM   15  O4  UNL     1     -10.128   1.278  -1.004  1.00  0.00           O  
HETATM   16  C12 UNL     1      -9.138  -0.976   1.793  1.00  0.00           C  
HETATM   17  O5  UNL     1     -10.449  -0.947   2.275  1.00  0.00           O  
HETATM   18  C13 UNL     1      -8.193  -0.270   2.740  1.00  0.00           C  
HETATM   19  O6  UNL     1      -8.533   1.082   2.795  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.785  -0.380   2.224  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.268  -1.587   2.751  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.582  -1.342  -1.639  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.432  -1.808  -0.826  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.821  -0.753   0.063  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.483  -0.956   1.436  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.307   0.509  -0.506  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.507   1.235  -1.237  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.882   0.894  -1.563  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.533  -0.094  -0.647  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.741   0.622  -0.098  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.426   2.110   0.160  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.765   0.650  -1.223  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.056   1.182  -0.637  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.682   0.013   0.093  1.00  0.00           C  
HETATM   35  O8  UNL     1       6.806   0.382   0.816  1.00  0.00           O  
HETATM   36  C28 UNL     1       7.964  -0.224   0.331  1.00  0.00           C  
HETATM   37  O9  UNL     1       8.584  -0.899   1.383  1.00  0.00           O  
HETATM   38  C29 UNL     1       9.512  -1.784   0.899  1.00  0.00           C  
HETATM   39  C30 UNL     1      10.057  -1.481  -0.457  1.00  0.00           C  
HETATM   40  O10 UNL     1       9.404  -2.258  -1.441  1.00  0.00           O  
HETATM   41  C31 UNL     1      10.101  -0.023  -0.807  1.00  0.00           C  
HETATM   42  O11 UNL     1      10.042   0.063  -2.213  1.00  0.00           O  
HETATM   43  C32 UNL     1       8.982   0.780  -0.178  1.00  0.00           C  
HETATM   44  O12 UNL     1       9.465   1.599   0.843  1.00  0.00           O  
HETATM   45  C33 UNL     1       4.647  -0.708   0.927  1.00  0.00           C  
HETATM   46  C34 UNL     1       5.280  -0.818   2.328  1.00  0.00           C  
HETATM   47  C35 UNL     1       4.504  -2.104   0.442  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.384   0.070   1.107  1.00  0.00           C  
HETATM   49  C37 UNL     1       2.435  -0.666   2.014  1.00  0.00           C  
HETATM   50  C38 UNL     1       0.983  -0.439   1.698  1.00  0.00           C  
HETATM   51  C39 UNL     1       0.673  -0.844   0.289  1.00  0.00           C  
HETATM   52  C40 UNL     1       0.915  -2.369   0.229  1.00  0.00           C  
HETATM   53  C41 UNL     1      -2.759   0.796  -0.292  1.00  0.00           C  
HETATM   54  H1  UNL     1      -2.772   4.162   0.186  1.00  0.00           H  
HETATM   55  H2  UNL     1      -1.929   2.789   1.072  1.00  0.00           H  
HETATM   56  H3  UNL     1      -3.410   3.339  -2.349  1.00  0.00           H  
HETATM   57  H4  UNL     1      -5.923   3.719  -1.607  1.00  0.00           H  
HETATM   58  H5  UNL     1      -4.622   4.754  -0.969  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.304   3.329  -0.000  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.696   1.492  -1.629  1.00  0.00           H  
HETATM   61  H8  UNL     1      -5.133   1.978  -3.225  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.462  -0.308  -2.997  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.055   0.765  -3.048  1.00  0.00           H  
HETATM   64  H11 UNL     1      -6.870  -1.593   0.469  1.00  0.00           H  
HETATM   65  H12 UNL     1      -9.381  -1.084  -0.369  1.00  0.00           H  
HETATM   66  H13 UNL     1      -9.811   1.667   0.937  1.00  0.00           H  
HETATM   67  H14 UNL     1     -11.133   0.518   0.574  1.00  0.00           H  
HETATM   68  H15 UNL     1      -9.313   1.008  -1.516  1.00  0.00           H  
HETATM   69  H16 UNL     1      -8.791  -2.047   1.682  1.00  0.00           H  
HETATM   70  H17 UNL     1     -10.478  -1.557   3.058  1.00  0.00           H  
HETATM   71  H18 UNL     1      -8.291  -0.699   3.766  1.00  0.00           H  
HETATM   72  H19 UNL     1      -8.827   1.321   3.719  1.00  0.00           H  
HETATM   73  H20 UNL     1      -6.124   0.437   2.571  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.884  -2.152   2.034  1.00  0.00           H  
HETATM   75  H22 UNL     1      -2.201  -1.154  -2.692  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.263  -2.232  -1.805  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.765  -2.663  -0.204  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.642  -2.183  -1.499  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.110  -1.907   1.896  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.568  -1.204   1.261  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.368  -0.084   2.087  1.00  0.00           H  
HETATM   82  H29 UNL     1      -0.955   2.173  -1.618  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.839   0.506  -2.633  1.00  0.00           H  
HETATM   84  H31 UNL     1       1.433   1.854  -1.683  1.00  0.00           H  
HETATM   85  H32 UNL     1       1.950  -0.901  -1.339  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.853   2.779  -0.586  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.918   2.431   1.131  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.372   2.315   0.290  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.899  -0.323  -1.692  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.367   1.328  -2.013  1.00  0.00           H  
HETATM   91  H38 UNL     1       4.888   2.059  -0.001  1.00  0.00           H  
HETATM   92  H39 UNL     1       5.714   1.444  -1.517  1.00  0.00           H  
HETATM   93  H40 UNL     1       6.050  -0.687  -0.716  1.00  0.00           H  
HETATM   94  H41 UNL     1       7.742  -0.885  -0.542  1.00  0.00           H  
HETATM   95  H42 UNL     1      10.346  -1.867   1.650  1.00  0.00           H  
HETATM   96  H43 UNL     1       9.030  -2.791   0.864  1.00  0.00           H  
HETATM   97  H44 UNL     1      11.120  -1.861  -0.480  1.00  0.00           H  
HETATM   98  H45 UNL     1       8.860  -2.961  -0.968  1.00  0.00           H  
HETATM   99  H46 UNL     1      11.070   0.424  -0.509  1.00  0.00           H  
HETATM  100  H47 UNL     1       9.722  -0.773  -2.618  1.00  0.00           H  
HETATM  101  H48 UNL     1       8.554   1.428  -0.953  1.00  0.00           H  
HETATM  102  H49 UNL     1       9.937   2.363   0.442  1.00  0.00           H  
HETATM  103  H50 UNL     1       6.090  -1.565   2.327  1.00  0.00           H  
HETATM  104  H51 UNL     1       4.556  -1.104   3.086  1.00  0.00           H  
HETATM  105  H52 UNL     1       5.673   0.197   2.596  1.00  0.00           H  
HETATM  106  H53 UNL     1       5.475  -2.499   0.022  1.00  0.00           H  
HETATM  107  H54 UNL     1       4.257  -2.825   1.278  1.00  0.00           H  
HETATM  108  H55 UNL     1       3.754  -2.270  -0.333  1.00  0.00           H  
HETATM  109  H56 UNL     1       3.748   0.951   1.744  1.00  0.00           H  
HETATM  110  H57 UNL     1       2.524  -0.266   3.091  1.00  0.00           H  
HETATM  111  H58 UNL     1       2.772  -1.690   2.096  1.00  0.00           H  
HETATM  112  H59 UNL     1       0.766   0.640   1.886  1.00  0.00           H  
HETATM  113  H60 UNL     1       0.417  -0.972   2.485  1.00  0.00           H  
HETATM  114  H61 UNL     1       0.039  -2.944   0.566  1.00  0.00           H  
HETATM  115  H62 UNL     1       1.211  -2.602  -0.833  1.00  0.00           H  
HETATM  116  H63 UNL     1       1.740  -2.701   0.871  1.00  0.00           H  
HETATM  117  H64 UNL     1      -3.026   0.579   0.756  1.00  0.00           H  
CONECT    1    2    2   54   55
CONECT    2    3   53
CONECT    3    4    5   56
CONECT    4   57   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   22   53
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   64
CONECT   12   13
CONECT   13   14   16   65
CONECT   14   15   66   67
CONECT   15   68
CONECT   16   17   18   69
CONECT   17   70
CONECT   18   19   20   71
CONECT   19   72
CONECT   20   21   73
CONECT   21   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   26   51
CONECT   25   79   80   81
CONECT   26   27   27   53
CONECT   27   28   82
CONECT   28   29   83   84
CONECT   29   30   51   85
CONECT   30   31   32   48
CONECT   31   86   87   88
CONECT   32   33   89   90
CONECT   33   34   91   92
CONECT   34   35   45   93
CONECT   35   36
CONECT   36   37   43   94
CONECT   37   38
CONECT   38   39   95   96
CONECT   39   40   41   97
CONECT   40   98
CONECT   41   42   43   99
CONECT   42  100
CONECT   43   44  101
CONECT   44  102
CONECT   45   46   47   48
CONECT   46  103  104  105
CONECT   47  106  107  108
CONECT   48   49  109
CONECT   49   50  110  111
CONECT   50   51  112  113
CONECT   51   52
CONECT   52  114  115  116
CONECT   53  117
END

HMDB0038019
     RDKit          3D
28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside
117123  0  0  0  0  0  0  0  0999 V2000
   -2.5804    3.1083    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    2.1944   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    2.7442   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    3.7290   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    1.6504   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    0.4862   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.2379   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.7479   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843   -1.9771   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    0.0576    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143   -0.5110    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8674    0.1396    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1112   -0.3520    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1006    0.7845    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1282    1.2779   -1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1375   -0.9762    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4490   -0.9474    2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1930   -0.2696    2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5327    1.0816    2.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   -0.3801    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677   -1.5874    2.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.3416   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.8079   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -0.7528    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.9563    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.5090   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    1.2348   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.8943   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.0940   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.6221   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.1103    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.6497   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    1.1817   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    0.0132    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    0.3822    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638   -0.2238    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845   -0.8986    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123   -1.7839    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573   -1.4806   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4044   -2.2585   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012   -0.0231   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0419    0.0634   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817    0.7795   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653    1.5992    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -0.7075    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804   -0.8177    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.1040    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.0702    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -0.6655    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.4389    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.8442    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -2.3691    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.7963   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    4.1619    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.7888    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    3.3390   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    3.7187   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    4.7538   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037    3.3285   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    1.4917   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    1.9781   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -0.3076   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.7652   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -1.5934    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3812   -1.0841   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8106    1.6674    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1329    0.5179    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3130    1.0084   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7913   -2.0467    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778   -1.5570    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911   -0.6988    3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271    1.3210    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241    0.4371    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -2.1520    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1541   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.2320   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.6628   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.1826   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -1.9071    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -1.2038    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.0842    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    2.1733   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.5058   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.8545   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.9008   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.7786   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.4314    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    2.3152    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.3228   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    1.3281   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.0593   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    1.4443   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -0.6867   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423   -0.8854   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3463   -1.8671    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -2.7907    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195   -1.8612   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -2.9610   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702    0.4242   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0899   -1.5655    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1044    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    0.1968    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -2.4994    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -2.8250    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -2.2703   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.9515    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.2664    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -1.6897    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    0.6398    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.9718    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.9441    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.6025   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -2.7005    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5789    0.7560 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
28-Glucosyl-19(29)-dehydroursolate 3-arabinoside	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₄O₁₂

Average Molecular Weight

748.9397

Monoisotopic Molecular Weight

748.439777512

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

356785-72-3

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)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)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3

InChI Key

TXWFEKCXGJREKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038019)

Source

Endogenous

Endogenous (HMDB: HMDB0038019)

Plant

Plant (HMDB: HMDB0038019)

Animal

Animal (HMDB: HMDB0038019)

Exogenous

Food

Food (HMDB: HMDB0038019)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038019)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038019)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038019)

Lipid metabolism pathway (HMDB: HMDB0038019)

Cellular process

Cell signaling (HMDB: HMDB0038019)

Biochemical process

Lipid transport (HMDB: HMDB0038019)

Role

Biological role

Energy source (HMDB: HMDB0038019)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038019)

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	0.03 g/L	ALOGPS
logP	3.29	ALOGPS
logP	2.83	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.36 m³·mol⁻¹	ChemAxon
Polarizability	83.11 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]+	264.105	31661259
DarkChem	[M-H]-	252.01	31661259
DeepCCS	[M-2H]-	299.077	30932474
DeepCCS	[M+Na]+	273.71	30932474
AllCCS	[M+H]+	270.0	32859911
AllCCS	[M+H-H2O]+	269.7	32859911
AllCCS	[M+NH4]+	270.2	32859911
AllCCS	[M+Na]+	270.3	32859911
AllCCS	[M-H]-	230.3	32859911
AllCCS	[M+Na-2H]-	235.5	32859911
AllCCS	[M+HCOO]-	241.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O	3422.4	Standard polar	33892256
28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O	4837.9	Standard non polar	33892256
28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O	5726.1	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 - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 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 - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 10V, Positive-QTOF	splash10-014s-0300491300-418cf31b6efc059df2eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 20V, Positive-QTOF	splash10-0kts-0300951000-e79a63aef9f0719f42a1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 40V, Positive-QTOF	splash10-0zfr-1300910000-42f7c24893bc5328ddfa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 10V, Negative-QTOF	splash10-00ks-2300292500-3945c5f2aaaae271e734	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 20V, Negative-QTOF	splash10-029j-4700592200-c2f19cf42f63ff241389	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 40V, Negative-QTOF	splash10-0006-8500930000-cda18e2d9f2a948e302d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 10V, Negative-QTOF	splash10-0002-0200041900-66639bdec6316185ff53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 20V, Negative-QTOF	splash10-000j-9500567300-f2adc9df236bbe5c2a65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 40V, Negative-QTOF	splash10-052o-9500140000-d93f4ca6af416bf6aa76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 10V, Positive-QTOF	splash10-000b-0001592300-49c2e531855bf68f4dca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 20V, Positive-QTOF	splash10-00kv-2702921100-66c77082966391c78dbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 40V, Positive-QTOF	splash10-00tr-3920400000-760478a8b28445be0ba1	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017228

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

131752275

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 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside (HMDB0038019)

MOL for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

3D MOL for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

3D SDF for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

3D-SDF for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

PDB for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

3D PDB for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

SMILES for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

INCHI for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

Structure for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

3D Structure for HMDB0038019 (28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra