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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:53:32 UTC

Update Date

2022-03-07 02:55:26 UTC

HMDB ID

HMDB0037643

Secondary Accession Numbers

HMDB37643

Metabolite Identification

Common Name

28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside

Description

28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside.

Structure

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


  Mrv0541 05061309552D          

 54 60  0  0  0  0            999 V2000
    6.5485    4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    3.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208   -0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    1.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8353    0.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8353    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063    2.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  9  1  0  0  0  0
 21  2  2  0  0  0  0
 21 20  1  0  0  0  0
 22  7  2  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 10  1  0  0  0  0
 26  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37 12  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38  4  1  0  0  0  0
 38 19  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 39  5  1  0  0  0  0
 39 15  1  0  0  0  0
 39 22  1  0  0  0  0
 40  6  1  0  0  0  0
 40 13  1  0  0  0  0
 40 26  1  0  0  0  0
 40 39  1  0  0  0  0
 41 14  1  0  0  0  0
 41 16  1  0  0  0  0
 41 28  1  0  0  0  0
 41 36  1  0  0  0  0
 42 17  1  0  0  0  0
 43 19  1  0  0  0  0
 44 23  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 36  2  0  0  0  0
 51 18  1  0  0  0  0
 51 34  1  0  0  0  0
 52 24  1  0  0  0  0
 52 35  1  0  0  0  0
 53 27  1  0  0  0  0
 53 34  1  0  0  0  0
 54 35  1  0  0  0  0
 54 36  1  0  0  0  0
M  END

HMDB0037643
     RDKit          3D
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside
118124  0  0  0  0  0  0  0  0999 V2000
   -2.3933   -4.0668   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -2.9816   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -3.0420   -2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004   -4.4240   -2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -2.0437   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -0.7053   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -0.6985   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.7044    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -1.6228    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    0.3246    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163    0.3250    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8632    1.4335    2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526    2.6540    1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    3.4951    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    4.7587    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5866    2.5733    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1433    3.8159   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7520    1.6040    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7597    2.1674    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3907    0.2631    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4284   -0.6541   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.6283   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.7247    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.5021    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.1922    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.3654   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.6301   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -1.0906   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.0792   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.4036   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.9266   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.1944   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    0.2673   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    0.3273   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.3991   -0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4922    0.3452   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    0.4552   -2.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590    1.5126   -2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693    1.1273   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    2.1520   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    0.8585    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037    2.0081    0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864   -0.2262    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -1.2717   -0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.2030    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -1.6525    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.5307    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.0375    2.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -0.0794    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -1.3576    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -1.3492    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -0.1408    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    1.0412    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.8852   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -4.0902   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -4.9333   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4550   -5.0363   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -4.4462   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -4.9594   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -2.4006   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -1.9354   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -0.4254   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.0147   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303   -0.6022    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9244    3.2052    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    3.5122    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    3.0742    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386    4.8447    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515    2.3113   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    3.6172   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1418    1.5110   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9441    1.6640    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1447    0.0251    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534   -0.1723   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.3772   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.0103   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    1.6284    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.9491    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -2.2470    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.6083    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -1.0847    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -2.2868   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.7443   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -1.9558   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    0.9362   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.2190   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    2.3516    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    2.3921   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    0.0176   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -1.3015   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.4931   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.2128   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    1.3806   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    1.3815   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.3824   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2894    1.7516   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958    0.1943   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837    3.0243   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341    0.4956    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    2.5333    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -0.5583    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   -1.2065   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.0181    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309552D          

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M  END
> <DATABASE_ID>
HMDB0037643

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-35,42-49H,2,8-19H2,1,3-6H3

> <INCHI_KEY>
LJCUOMZSVKPSBW-UHFFFAOYSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.9391

> <EXACT_MASS>
764.434692134

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.20263985719734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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>
2.21

> <JCHEM_LOGP>
1.5448196450000007

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.452212471700275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919113332674723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723758010729

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
194.13220000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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

$$$$

HMDB0037643
     RDKit          3D
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside
118124  0  0  0  0  0  0  0  0999 V2000
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   -5.8871   -2.4006   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4455    0.0147   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9386    4.8447    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515    2.3113   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    3.6172   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1418    1.5110   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9441    1.6640    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1447    0.0251    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534   -0.1723   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.3772   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.0103   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    1.6284    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.9491    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -2.2470    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.6083    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -1.0847    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -2.2868   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.7443   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -1.9558   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    0.9362   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.2190   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    2.3516    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    2.3921   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    0.0176   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -1.3015   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.4931   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.2128   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    1.3806   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    1.3815   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.3824   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2894    1.7516   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958    0.1943   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837    3.0243   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341    0.4956    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    2.5333    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -0.5583    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   -1.2065   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.0181    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -1.6018    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.3141   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    0.2583    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    1.6220    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877   -0.2391    3.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.7044    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.5013    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -2.1789    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.4402    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -2.2375    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.3553    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    0.7626    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    1.9627    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.2967    0.7199 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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.224   8.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.557   6.939   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.555   3.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.212  -1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.556   0.779   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.260   2.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.223   4.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.889   3.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.557   6.169   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.889  -0.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.888   1.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.222   2.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.223   0.009   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.558   4.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.890   1.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.224   2.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.558  -0.761   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.113   2.319   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.232  -1.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.224   6.939   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.890   6.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.556   3.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.447   1.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.559   0.779   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.555   0.009   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.889   2.319   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.888   0.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.890   4.629   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.447   0.009   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.892   1.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.892   3.089   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.113  -0.761   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.559   3.859   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.221   0.009   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.225   3.089   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.557   3.089   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.555   1.549   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.222  -0.761   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.556   2.319   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.223   1.549   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.224   3.859   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.892  -1.531   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.759  -3.388   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.780   2.319   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.780  -0.761   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.226   0.779   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.226   3.859   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.113  -2.301   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.558   5.399   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.557   1.549   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.221   1.549   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.225   1.549   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.554  -0.761   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.891   3.859   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7    8   22                                                       
CONECT    8    7   26                                                       
CONECT    9   14   20                                                       
CONECT   10   13   25                                                       
CONECT   11   12   27                                                       
CONECT   12   11   37                                                       
CONECT   13   10   40                                                       
CONECT   14    9   41                                                       
CONECT   15   16   39                                                       
CONECT   16   15   41                                                       
CONECT   17   24   42                                                       
CONECT   18   23   51                                                       
CONECT   19   38   43                                                       
CONECT   20    1    9   21                                                  
CONECT   21    2   20   28                                                  
CONECT   22    7   28   39                                                  
CONECT   23   18   29   44                                                  
CONECT   24   17   30   52                                                  
CONECT   25   10   37   38                                                  
CONECT   26    8   37   40                                                  
CONECT   27   11   38   53                                                  
CONECT   28   21   22   41                                                  
CONECT   29   23   32   45                                                  
CONECT   30   24   31   46                                                  
CONECT   31   30   33   47                                                  
CONECT   32   29   34   48                                                  
CONECT   33   31   35   49                                                  
CONECT   34   32   51   53                                                  
CONECT   35   33   52   54                                                  
CONECT   36   41   50   54                                                  
CONECT   37    3   12   25   26                                             
CONECT   38    4   19   25   27                                             
CONECT   39    5   15   22   40                                             
CONECT   40    6   13   26   39                                             
CONECT   41   14   16   28   36                                             
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   23                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   36                                                            
CONECT   51   18   34                                                       
CONECT   52   24   35                                                       
CONECT   53   27   34                                                       
CONECT   54   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

COMPND    HMDB0037643
HETATM    1  C1  UNL     1      -2.393  -4.067  -1.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.156  -2.982  -1.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.084  -3.042  -2.438  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.600  -4.424  -2.678  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.199  -2.044  -2.188  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.582  -0.705  -1.868  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.914  -0.698  -0.507  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.031  -0.704   0.485  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.207  -1.623   1.324  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.965   0.325   0.543  1.00  0.00           O  
HETATM   11  C9  UNL     1      -7.016   0.325   1.472  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.863   1.434   2.265  1.00  0.00           O  
HETATM   13  C10 UNL     1      -7.153   2.654   1.781  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.875   3.495   1.853  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.167   4.759   1.356  1.00  0.00           O  
HETATM   16  C12 UNL     1      -7.587   2.573   0.340  1.00  0.00           C  
HETATM   17  O5  UNL     1      -8.143   3.816  -0.051  1.00  0.00           O  
HETATM   18  C13 UNL     1      -8.752   1.604   0.283  1.00  0.00           C  
HETATM   19  O6  UNL     1      -9.760   2.167   1.061  1.00  0.00           O  
HETATM   20  C14 UNL     1      -8.391   0.263   0.862  1.00  0.00           C  
HETATM   21  O7  UNL     1      -8.428  -0.654  -0.194  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.201   0.628  -0.392  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.134   0.725   0.642  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.231  -0.502   0.729  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.611  -1.192   2.051  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.626  -1.365  -0.367  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.826  -1.630  -1.342  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.563  -1.091  -1.453  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.816   0.079  -0.543  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.279   0.404  -0.547  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.471   1.927  -0.623  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.991  -0.194  -1.747  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.401   0.267  -1.910  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.165   0.327  -0.612  1.00  0.00           C  
HETATM   35  O8  UNL     1       6.343  -0.399  -0.838  1.00  0.00           O  
HETATM   36  C28 UNL     1       7.492   0.345  -0.807  1.00  0.00           C  
HETATM   37  O9  UNL     1       8.051   0.455  -2.111  1.00  0.00           O  
HETATM   38  C29 UNL     1       8.959   1.513  -2.054  1.00  0.00           C  
HETATM   39  C30 UNL     1      10.169   1.127  -1.203  1.00  0.00           C  
HETATM   40  O10 UNL     1      11.083   2.152  -1.252  1.00  0.00           O  
HETATM   41  C31 UNL     1       9.644   0.859   0.198  1.00  0.00           C  
HETATM   42  O11 UNL     1       9.004   2.008   0.647  1.00  0.00           O  
HETATM   43  C32 UNL     1       8.586  -0.226   0.045  1.00  0.00           C  
HETATM   44  O12 UNL     1       9.210  -1.272  -0.657  1.00  0.00           O  
HETATM   45  C33 UNL     1       4.477  -0.203   0.578  1.00  0.00           C  
HETATM   46  C34 UNL     1       4.955  -1.652   0.778  1.00  0.00           C  
HETATM   47  C35 UNL     1       5.113   0.531   1.785  1.00  0.00           C  
HETATM   48  O13 UNL     1       4.468   0.037   2.928  1.00  0.00           O  
HETATM   49  C36 UNL     1       3.002  -0.079   0.665  1.00  0.00           C  
HETATM   50  C37 UNL     1       2.406  -1.358   1.212  1.00  0.00           C  
HETATM   51  C38 UNL     1       0.937  -1.349   1.402  1.00  0.00           C  
HETATM   52  C39 UNL     1       0.217  -0.141   0.832  1.00  0.00           C  
HETATM   53  C40 UNL     1       0.299   1.041   1.749  1.00  0.00           C  
HETATM   54  C41 UNL     1      -3.012  -1.885  -0.328  1.00  0.00           C  
HETATM   55  H1  UNL     1      -1.697  -4.090  -0.274  1.00  0.00           H  
HETATM   56  H2  UNL     1      -2.423  -4.933  -1.738  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.508  -2.724  -3.330  1.00  0.00           H  
HETATM   58  H4  UNL     1      -4.455  -5.036  -1.764  1.00  0.00           H  
HETATM   59  H5  UNL     1      -5.692  -4.446  -2.900  1.00  0.00           H  
HETATM   60  H6  UNL     1      -4.068  -4.959  -3.502  1.00  0.00           H  
HETATM   61  H7  UNL     1      -5.887  -2.401  -1.408  1.00  0.00           H  
HETATM   62  H8  UNL     1      -5.746  -1.935  -3.146  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.911  -0.425  -2.684  1.00  0.00           H  
HETATM   64  H10 UNL     1      -5.446   0.015  -1.775  1.00  0.00           H  
HETATM   65  H11 UNL     1      -6.930  -0.602   2.100  1.00  0.00           H  
HETATM   66  H12 UNL     1      -7.924   3.205   2.374  1.00  0.00           H  
HETATM   67  H13 UNL     1      -5.472   3.512   2.885  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.081   3.074   1.204  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.939   4.845   0.391  1.00  0.00           H  
HETATM   70  H16 UNL     1      -6.752   2.311  -0.317  1.00  0.00           H  
HETATM   71  H17 UNL     1      -8.752   3.617  -0.789  1.00  0.00           H  
HETATM   72  H18 UNL     1      -9.142   1.511  -0.762  1.00  0.00           H  
HETATM   73  H19 UNL     1      -9.944   1.664   1.890  1.00  0.00           H  
HETATM   74  H20 UNL     1      -9.145   0.025   1.637  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.253  -0.172  -1.060  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.999   1.377  -0.097  1.00  0.00           H  
HETATM   77  H23 UNL     1      -2.878   1.010  -1.390  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.529   1.628   0.375  1.00  0.00           H  
HETATM   79  H25 UNL     1      -2.614   0.949   1.615  1.00  0.00           H  
HETATM   80  H26 UNL     1      -1.336  -2.247   2.037  1.00  0.00           H  
HETATM   81  H27 UNL     1      -1.139  -0.608   2.899  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.701  -1.085   2.249  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.131  -2.287  -2.174  1.00  0.00           H  
HETATM   84  H30 UNL     1       0.646  -0.744  -2.503  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.201  -1.956  -1.320  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.259   0.936  -0.967  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.106   2.219  -1.492  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.818   2.352   0.322  1.00  0.00           H  
HETATM   89  H35 UNL     1       1.486   2.392  -0.865  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.478   0.018  -2.706  1.00  0.00           H  
HETATM   91  H37 UNL     1       3.075  -1.302  -1.536  1.00  0.00           H  
HETATM   92  H38 UNL     1       4.883  -0.493  -2.600  1.00  0.00           H  
HETATM   93  H39 UNL     1       4.516   1.213  -2.498  1.00  0.00           H  
HETATM   94  H40 UNL     1       5.533   1.381  -0.419  1.00  0.00           H  
HETATM   95  H41 UNL     1       7.240   1.382  -0.534  1.00  0.00           H  
HETATM   96  H42 UNL     1       8.447   2.382  -1.602  1.00  0.00           H  
HETATM   97  H43 UNL     1       9.289   1.752  -3.102  1.00  0.00           H  
HETATM   98  H44 UNL     1      10.596   0.194  -1.611  1.00  0.00           H  
HETATM   99  H45 UNL     1      10.684   3.024  -1.053  1.00  0.00           H  
HETATM  100  H46 UNL     1      10.434   0.496   0.857  1.00  0.00           H  
HETATM  101  H47 UNL     1       9.649   2.533   1.202  1.00  0.00           H  
HETATM  102  H48 UNL     1       8.188  -0.558   0.997  1.00  0.00           H  
HETATM  103  H49 UNL     1       8.965  -1.206  -1.604  1.00  0.00           H  
HETATM  104  H50 UNL     1       4.781  -2.018   1.795  1.00  0.00           H  
HETATM  105  H51 UNL     1       6.079  -1.602   0.675  1.00  0.00           H  
HETATM  106  H52 UNL     1       4.651  -2.314  -0.039  1.00  0.00           H  
HETATM  107  H53 UNL     1       6.175   0.258   1.826  1.00  0.00           H  
HETATM  108  H54 UNL     1       4.935   1.622   1.655  1.00  0.00           H  
HETATM  109  H55 UNL     1       5.088  -0.239   3.623  1.00  0.00           H  
HETATM  110  H56 UNL     1       2.791   0.704   1.455  1.00  0.00           H  
HETATM  111  H57 UNL     1       2.867  -1.501   2.233  1.00  0.00           H  
HETATM  112  H58 UNL     1       2.714  -2.179   0.523  1.00  0.00           H  
HETATM  113  H59 UNL     1       0.629  -1.440   2.462  1.00  0.00           H  
HETATM  114  H60 UNL     1       0.478  -2.237   0.881  1.00  0.00           H  
HETATM  115  H61 UNL     1      -0.710   1.355   2.171  1.00  0.00           H  
HETATM  116  H62 UNL     1       0.822   0.763   2.722  1.00  0.00           H  
HETATM  117  H63 UNL     1       0.696   1.963   1.322  1.00  0.00           H  
HETATM  118  H64 UNL     1      -3.194  -2.297   0.720  1.00  0.00           H  
CONECT    1    2    2   55   56
CONECT    2    3   54
CONECT    3    4    5   57
CONECT    4   58   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   22   54
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   65
CONECT   12   13
CONECT   13   14   16   66
CONECT   14   15   67   68
CONECT   15   69
CONECT   16   17   18   70
CONECT   17   71
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   74
CONECT   21   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   26   52
CONECT   25   80   81   82
CONECT   26   27   27   54
CONECT   27   28   83
CONECT   28   29   84   85
CONECT   29   30   52   86
CONECT   30   31   32   49
CONECT   31   87   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   45   94
CONECT   35   36
CONECT   36   37   43   95
CONECT   37   38
CONECT   38   39   96   97
CONECT   39   40   41   98
CONECT   40   99
CONECT   41   42   43  100
CONECT   42  101
CONECT   43   44  102
CONECT   44  103
CONECT   45   46   47   49
CONECT   46  104  105  106
CONECT   47   48  107  108
CONECT   48  109
CONECT   49   50  110
CONECT   50   51  111  112
CONECT   51   52  113  114
CONECT   52   53
CONECT   53  115  116  117
CONECT   54  118
END

HMDB0037643
     RDKit          3D
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside
118124  0  0  0  0  0  0  0  0999 V2000
   -2.3933   -4.0668   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -2.9816   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -3.0420   -2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004   -4.4240   -2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -2.0437   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -0.7053   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -0.6985   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.7044    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -1.6228    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    0.3246    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163    0.3250    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8632    1.4335    2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526    2.6540    1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    3.4951    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    4.7587    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5866    2.5733    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1433    3.8159   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7520    1.6040    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7597    2.1674    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3907    0.2631    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4284   -0.6541   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.6283   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.7247    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.5021    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.1922    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.3654   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.6301   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -1.0906   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.0792   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.4036   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.9266   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.1944   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    0.2673   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    0.3273   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.3991   -0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4922    0.3452   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    0.4552   -2.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590    1.5126   -2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693    1.1273   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    2.1520   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    0.8585    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037    2.0081    0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864   -0.2262    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -1.2717   -0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.2030    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -1.6525    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.5307    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.0375    2.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -0.0794    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -1.3576    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -1.3492    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -0.1408    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    1.0412    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.8852   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -4.0902   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -4.9333   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -2.7242   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -5.0363   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -4.4462   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -4.9594   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -2.4006   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -1.9354   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -0.4254   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.0147   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303   -0.6022    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9244    3.2052    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    3.5122    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    3.0742    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386    4.8447    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515    2.3113   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    3.6172   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1418    1.5110   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9441    1.6640    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1447    0.0251    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534   -0.1723   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.3772   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.0103   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    1.6284    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.9491    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -2.2470    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.6083    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -1.0847    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -2.2868   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.7443   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -1.9558   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    0.9362   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.2190   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    2.3516    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    2.3921   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    0.0176   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -1.3015   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.4931   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.2128   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    1.3806   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    1.3815   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.3824   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2894    1.7516   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958    0.1943   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837    3.0243   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341    0.4956    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    2.5333    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -0.5583    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   -1.2065   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.0181    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -1.6018    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.3141   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    0.2583    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    1.6220    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877   -0.2391    3.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.7044    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.5013    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -2.1789    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.4402    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -2.2375    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.3553    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    0.7626    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    1.9627    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.2967    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-Oic acid 3-arabinoside	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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

C₄₁H₆₄O₁₃

Average Molecular Weight

764.9391

Monoisotopic Molecular Weight

764.434692134

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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

356785-73-4

SMILES

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

InChI Identifier

InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-35,42-49H,2,8-19H2,1,3-6H3

InChI Key

LJCUOMZSVKPSBW-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
Steroid
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

Cell membrane (HMDB: HMDB0037643)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037643)

Source

Endogenous

Endogenous (HMDB: HMDB0037643)

Plant

Plant (HMDB: HMDB0037643)

Animal

Animal (HMDB: HMDB0037643)

Exogenous

Food

Food (HMDB: HMDB0037643)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037643)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037643)

Cellular process

Cell signaling (HMDB: HMDB0037643)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037643)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037643)

Nutrient

Nutrient (HMDB: HMDB0037643)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037643)

Emulsifier (HMDB: HMDB0037643)

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	0.06 g/L	ALOGPS
logP	2.21	ALOGPS
logP	1.54	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	194.13 m³·mol⁻¹	ChemAxon
Polarizability	83.2 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]+	268.022	31661259
DarkChem	[M-H]-	252.986	31661259
DeepCCS	[M-2H]-	300.704	30932474
DeepCCS	[M+Na]+	275.337	30932474
AllCCS	[M+H]+	268.8	32859911
AllCCS	[M+H-H2O]+	268.6	32859911
AllCCS	[M+NH4]+	269.0	32859911
AllCCS	[M+Na]+	269.0	32859911
AllCCS	[M-H]-	236.3	32859911
AllCCS	[M+Na-2H]-	241.5	32859911
AllCCS	[M+HCOO]-	247.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O	3426.0	Standard polar	33892256
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O	4973.8	Standard non polar	33892256
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O	5913.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside GC-MS (TBDMS_1_8) - 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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 10V, Positive-QTOF	splash10-0gbj-0400598600-cf0105f3bd3334ad8eaf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 20V, Positive-QTOF	splash10-014i-0300947100-20cad6736a45fe161437	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 40V, Positive-QTOF	splash10-01b9-2200901000-ee9154f3961416d8826f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 10V, Negative-QTOF	splash10-0il0-2300269800-1a9b7791c22bb963a273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 20V, Negative-QTOF	splash10-0gx0-3700369400-b3ff8ae61bf1a93e882c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 40V, Negative-QTOF	splash10-01ox-9500553000-440af4c4bdadf9ecce64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 10V, Negative-QTOF	splash10-03di-0200003900-c31d2fd141aa6658a944	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 20V, Negative-QTOF	splash10-114u-3200229500-6b95a4bc8df6a23db33f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 40V, Negative-QTOF	splash10-0a4l-9700552000-0524d62466b9a0d0d0d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 10V, Positive-QTOF	splash10-014i-0000469500-c0b7ffdea59885024f4b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 20V, Positive-QTOF	splash10-0lds-1200932200-b899ac66b14042310aa6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 40V, Positive-QTOF	splash10-0udi-2924500000-6d1fab46c87c0b737025	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB016759

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

85400634

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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside (HMDB0037643)

MOL for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

3D MOL for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

3D SDF for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

3D-SDF for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

PDB for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

3D PDB for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

SMILES for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

INCHI for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

Structure for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

3D Structure for HMDB0037643 (28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra