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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:09:46 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037909

Secondary Accession Numbers

HMDB37909

Metabolite Identification

Common Name

28-Glucosylsiaresinolate 3-arabinoside

Description

28-Glucosylsiaresinolate 3-arabinoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 28-Glucosylsiaresinolate 3-arabinoside.

Structure

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


  Mrv0541 01241302332D          

 55 61  0  0  0  0            999 V2000
   -5.1464   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -9.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1464  -10.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -9.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -9.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7175   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175  -10.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -9.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -9.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0030   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -7.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -8.6821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2886   -7.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -7.4446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5741   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -7.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8596   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -6.6196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1452   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464  -11.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609  -10.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -8.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -8.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -9.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -8.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -9.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -6.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -9.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -9.5441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7853   -9.1316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7853   -8.3066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0709   -7.8941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3564   -8.3067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6419   -7.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -7.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -7.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -9.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708  -10.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564  -10.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2899   -9.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188   -9.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7188   -9.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0044  -10.3321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2899   -9.9196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5754  -10.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043  -11.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4333  -10.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4333   -8.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -8.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 51  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
 18 28  1  1  0  0  0
 28 39  1  0  0  0  0
 28 29  2  0  0  0  0
 20 30  1  6  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 33 34  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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  1  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  1  0  0  0
 15 55  1  1  0  0  0
M  END

HMDB0037909
     RDKit          3D
28-Glucosylsiaresinolate 3-arabinoside
120126  0  0  0  0  0  0  0  0999 V2000
   -4.9118   -3.3829    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -3.0434    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -4.4208    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -2.4942    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -2.0211   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -0.8274    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7602    0.1829    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.6775    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    0.5483   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    1.4816   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9706    0.9238   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    1.2446   -1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3777    0.4845   -2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -0.8887   -2.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049    2.7035   -1.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1337    3.2046   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    3.5133   -0.8291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7294    4.7605   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    2.7397   -0.9137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5624    3.5573   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -0.2050   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.7671   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -1.1765   -0.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7448   -2.7094   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.6588    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.1685    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.6669    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.5038    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    0.7839    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0555    1.2238   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9893    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    2.2775    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    1.0649    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    1.0559   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414    1.3476   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6260    2.7115   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670    2.8817   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    2.0121   -0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2015    2.2997   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    0.5240   -0.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5398    0.0567   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    0.4748   -1.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8022   -0.7819   -1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -0.1933    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -1.3877    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -0.2685    2.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.3792    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.6198   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.9611    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -0.7703   -0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9230   -0.7851   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.0009    1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9625   -2.1444    2.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7966   -2.9062    2.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -3.9365    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -2.4718    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -4.0883    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -4.5085    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -4.4883    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -5.2434    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879   -3.2978    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.6697    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -2.8188   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   -1.6318   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    1.8020    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7875    0.8704   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    0.7752   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    0.7725   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -1.1727   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7665    2.8787   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0525    3.2539   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    3.5882    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    5.1537   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    2.5666   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    4.0901    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -0.2660   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.9114   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.5943   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.0349   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -3.2343    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -3.0124   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -3.1010   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.5265    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.2421    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    1.7869    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    1.3212   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    2.0493   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.4653   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    1.8373   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.9282    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    2.8509    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.8132    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    2.9953    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    1.2651    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    1.4038    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    3.9357   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    2.7873   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    2.2058    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2768    1.8283   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -0.0842    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1100   -0.7036   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    0.9493   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084   -1.4880   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -1.1281    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.2565    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -1.6429   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54120  1  0
M  END


  Mrv0541 01241302332D          

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 33 34  1  0  0  0  0
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 43 44  1  0  0  0  0
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 49 50  1  0  0  0  0
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 50 51  1  1  0  0  0
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 48 53  1  1  0  0  0
 47 54  1  1  0  0  0
 15 55  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0037909

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
SLQHZBXUSQZYTB-ZABDJLAHSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.9549

> <EXACT_MASS>
766.450342198

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.49626075871647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-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>
2.54

> <JCHEM_LOGP>
2.0334072993333328

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.449539866689182

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.918000166219683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093680175877

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
193.94500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037909
     RDKit          3D
28-Glucosylsiaresinolate 3-arabinoside
120126  0  0  0  0  0  0  0  0999 V2000
   -4.9118   -3.3829    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -3.0434    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -4.4208    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -2.4942    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -2.0211   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -0.8274    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7602    0.1829    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.6775    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    0.5483   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    1.4816   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9706    0.9238   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    1.2446   -1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3777    0.4845   -2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -0.8887   -2.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049    2.7035   -1.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1337    3.2046   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    3.5133   -0.8291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7294    4.7605   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5624    3.5573   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -0.2050   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.7671   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -1.1765   -0.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7448   -2.7094   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.6588    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.1685    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.6669    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.5038    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    0.7839    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0555    1.2238   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9893    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    2.2775    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    1.0649    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    1.0559   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414    1.3476   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6260    2.7115   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670    2.8817   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    2.0121   -0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2015    2.2997   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    0.5240   -0.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-13         0                                  
HETATM    1  C   UNK     0      -9.607 -16.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.940 -16.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.940 -18.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.607 -19.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.273 -18.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.273 -16.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.939 -16.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.939 -19.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.606 -18.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.606 -16.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.606 -13.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.939 -14.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.272 -16.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.272 -14.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.938 -13.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.938 -16.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.605 -16.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.605 -14.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.605 -11.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.938 -12.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.271 -13.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.271 -12.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.607 -20.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.940 -20.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.273 -15.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.606 -15.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.272 -17.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.133 -15.510   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.128 -17.050   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.272 -11.587   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.605 -10.047   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.271 -10.817   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.532 -17.046   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.865 -17.816   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.199 -17.046   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.199 -15.506   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.866 -14.736   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.532 -15.506   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.198 -14.736   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.866 -13.196   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.533 -14.736   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.533 -17.816   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.865 -19.356   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.532 -20.126   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.608 -16.977   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -14.941 -16.207   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.275 -16.977   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.275 -18.517   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.942 -19.287   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.608 -18.517   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.274 -19.287   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -14.941 -20.827   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -17.609 -19.287   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -17.609 -16.207   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      -2.938 -15.437   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   27                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   20   18   55                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   15   21   28                                             
CONECT   19   20   22   31   32                                             
CONECT   20   15   19   30                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   13                                                            
CONECT   28   18   39   29                                                  
CONECT   29   28                                                            
CONECT   30   20                                                            
CONECT   31   19                                                            
CONECT   32   19                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   28   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34   44                                                       
CONECT   44   43                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51    3   50                                                       
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   15                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0037909
HETATM    1  C1  UNL     1      -4.912  -3.383   3.336  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.132  -3.043   2.043  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.718  -4.421   1.529  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.158  -2.494   1.121  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.488  -2.021  -0.129  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.648  -0.827   0.247  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.760   0.183   0.548  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.793   0.677   1.700  1.00  0.00           O  
HETATM    9  O2  UNL     1      -5.688   0.548  -0.375  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.722   1.482  -0.107  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.971   0.924  -0.159  1.00  0.00           O  
HETATM   12  C9  UNL     1      -8.747   1.245  -1.240  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.378   0.484  -2.501  1.00  0.00           C  
HETATM   14  O4  UNL     1      -8.506  -0.889  -2.325  1.00  0.00           O  
HETATM   15  C11 UNL     1      -8.905   2.704  -1.517  1.00  0.00           C  
HETATM   16  O5  UNL     1     -10.134   3.205  -1.079  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.838   3.513  -0.829  1.00  0.00           C  
HETATM   18  O6  UNL     1      -7.729   4.761  -1.451  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.547   2.740  -0.914  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.562   3.557  -0.309  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.914  -0.205  -0.882  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.608  -0.767  -1.296  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.683  -1.177  -0.155  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.745  -2.709  -0.234  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.343  -0.659   1.050  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.663   0.169   1.806  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.737   0.667   1.588  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.203   0.504   0.201  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.703   0.784   0.077  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.056   1.224  -1.314  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.093   1.989   0.924  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.550   2.278   0.876  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.462   1.065   0.754  1.00  0.00           C  
HETATM   34  O8  UNL     1       6.113   1.056  -0.473  1.00  0.00           O  
HETATM   35  C27 UNL     1       7.441   1.348  -0.447  1.00  0.00           C  
HETATM   36  O9  UNL     1       7.626   2.711  -0.916  1.00  0.00           O  
HETATM   37  C28 UNL     1       8.967   2.882  -1.245  1.00  0.00           C  
HETATM   38  C29 UNL     1       9.906   2.012  -0.450  1.00  0.00           C  
HETATM   39  O10 UNL     1      11.202   2.300  -0.940  1.00  0.00           O  
HETATM   40  C30 UNL     1       9.691   0.524  -0.759  1.00  0.00           C  
HETATM   41  O11 UNL     1      10.540   0.057  -1.732  1.00  0.00           O  
HETATM   42  C31 UNL     1       8.262   0.475  -1.323  1.00  0.00           C  
HETATM   43  O12 UNL     1       7.802  -0.782  -1.533  1.00  0.00           O  
HETATM   44  C32 UNL     1       4.816  -0.193   1.106  1.00  0.00           C  
HETATM   45  C33 UNL     1       5.631  -1.388   0.689  1.00  0.00           C  
HETATM   46  C34 UNL     1       4.884  -0.269   2.669  1.00  0.00           C  
HETATM   47  C35 UNL     1       3.408  -0.379   0.641  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.114  -1.620  -0.123  1.00  0.00           C  
HETATM   49  C37 UNL     1       1.628  -1.961   0.043  1.00  0.00           C  
HETATM   50  C38 UNL     1       0.739  -0.770  -0.368  1.00  0.00           C  
HETATM   51  C39 UNL     1       0.923  -0.785  -1.909  1.00  0.00           C  
HETATM   52  C40 UNL     1      -2.765  -1.001   1.439  1.00  0.00           C  
HETATM   53  C41 UNL     1      -2.963  -2.144   2.330  1.00  0.00           C  
HETATM   54  O13 UNL     1      -1.797  -2.906   2.600  1.00  0.00           O  
HETATM   55  H1  UNL     1      -5.811  -3.936   2.979  1.00  0.00           H  
HETATM   56  H2  UNL     1      -5.211  -2.472   3.859  1.00  0.00           H  
HETATM   57  H3  UNL     1      -4.335  -4.088   3.955  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.786  -4.508   0.431  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.618  -4.488   1.757  1.00  0.00           H  
HETATM   60  H6  UNL     1      -4.285  -5.243   1.961  1.00  0.00           H  
HETATM   61  H7  UNL     1      -5.888  -3.298   0.909  1.00  0.00           H  
HETATM   62  H8  UNL     1      -5.704  -1.670   1.624  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.983  -2.819  -0.660  1.00  0.00           H  
HETATM   64  H10 UNL     1      -5.261  -1.632  -0.852  1.00  0.00           H  
HETATM   65  H11 UNL     1      -6.572   1.802   0.968  1.00  0.00           H  
HETATM   66  H12 UNL     1      -9.787   0.870  -0.986  1.00  0.00           H  
HETATM   67  H13 UNL     1      -7.420   0.775  -2.933  1.00  0.00           H  
HETATM   68  H14 UNL     1      -9.167   0.772  -3.256  1.00  0.00           H  
HETATM   69  H15 UNL     1      -8.067  -1.173  -1.492  1.00  0.00           H  
HETATM   70  H16 UNL     1      -8.767   2.879  -2.623  1.00  0.00           H  
HETATM   71  H17 UNL     1     -10.052   3.254  -0.075  1.00  0.00           H  
HETATM   72  H18 UNL     1      -8.093   3.588   0.247  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.633   5.154  -1.514  1.00  0.00           H  
HETATM   74  H20 UNL     1      -6.189   2.567  -1.935  1.00  0.00           H  
HETATM   75  H21 UNL     1      -5.961   4.090   0.416  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.604  -0.266  -1.777  1.00  0.00           H  
HETATM   77  H23 UNL     1      -2.868   0.911  -0.694  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.814  -1.594  -2.008  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.149   0.035  -1.943  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.152  -3.234   0.494  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.514  -3.012  -1.302  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.768  -3.101  -0.118  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.209   0.527   2.714  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.293   0.242   2.408  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.772   1.787   1.803  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.774   1.321  -0.468  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.836   2.049  -1.357  1.00  0.00           H  
HETATM   88  H34 UNL     1       3.449   0.465  -1.980  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.204   1.837  -1.761  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.780   1.928   1.965  1.00  0.00           H  
HETATM   91  H37 UNL     1       2.557   2.851   0.473  1.00  0.00           H  
HETATM   92  H38 UNL     1       4.834   2.813   1.833  1.00  0.00           H  
HETATM   93  H39 UNL     1       4.875   2.995   0.094  1.00  0.00           H  
HETATM   94  H40 UNL     1       6.316   1.265   1.476  1.00  0.00           H  
HETATM   95  H41 UNL     1       7.868   1.404   0.576  1.00  0.00           H  
HETATM   96  H42 UNL     1       9.220   3.936  -0.967  1.00  0.00           H  
HETATM   97  H43 UNL     1       9.190   2.787  -2.310  1.00  0.00           H  
HETATM   98  H44 UNL     1       9.922   2.206   0.621  1.00  0.00           H  
HETATM   99  H45 UNL     1      11.277   1.828  -1.822  1.00  0.00           H  
HETATM  100  H46 UNL     1       9.705  -0.084   0.146  1.00  0.00           H  
HETATM  101  H47 UNL     1      11.110  -0.704  -1.430  1.00  0.00           H  
HETATM  102  H48 UNL     1       8.316   0.949  -2.371  1.00  0.00           H  
HETATM  103  H49 UNL     1       8.208  -1.488  -0.972  1.00  0.00           H  
HETATM  104  H50 UNL     1       6.690  -1.128   0.889  1.00  0.00           H  
HETATM  105  H51 UNL     1       5.428  -2.257   1.365  1.00  0.00           H  
HETATM  106  H52 UNL     1       5.529  -1.643  -0.364  1.00  0.00           H  
HETATM  107  H53 UNL     1       5.905  -0.458   3.000  1.00  0.00           H  
HETATM  108  H54 UNL     1       4.117  -0.960   3.035  1.00  0.00           H  
HETATM  109  H55 UNL     1       4.606   0.757   2.995  1.00  0.00           H  
HETATM  110  H56 UNL     1       2.846  -0.592   1.621  1.00  0.00           H  
HETATM  111  H57 UNL     1       3.629  -2.459   0.439  1.00  0.00           H  
HETATM  112  H58 UNL     1       3.439  -1.703  -1.137  1.00  0.00           H  
HETATM  113  H59 UNL     1       1.480  -2.825  -0.622  1.00  0.00           H  
HETATM  114  H60 UNL     1       1.452  -2.280   1.071  1.00  0.00           H  
HETATM  115  H61 UNL     1       0.154  -1.463  -2.385  1.00  0.00           H  
HETATM  116  H62 UNL     1       1.848  -1.297  -2.217  1.00  0.00           H  
HETATM  117  H63 UNL     1       0.746   0.175  -2.371  1.00  0.00           H  
HETATM  118  H64 UNL     1      -3.089  -0.105   2.086  1.00  0.00           H  
HETATM  119  H65 UNL     1      -3.173  -1.819   3.411  1.00  0.00           H  
HETATM  120  H66 UNL     1      -1.128  -2.293   3.027  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   53
CONECT    3   58   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   21   52
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   65
CONECT   11   12
CONECT   12   13   15   66
CONECT   13   14   67   68
CONECT   14   69
CONECT   15   16   17   70
CONECT   16   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   74
CONECT   20   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   25   50
CONECT   24   80   81   82
CONECT   25   26   26   52
CONECT   26   27   83
CONECT   27   28   84   85
CONECT   28   29   50   86
CONECT   29   30   31   47
CONECT   30   87   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   44   94
CONECT   34   35
CONECT   35   36   42   95
CONECT   36   37
CONECT   37   38   96   97
CONECT   38   39   40   98
CONECT   39   99
CONECT   40   41   42  100
CONECT   41  101
CONECT   42   43  102
CONECT   43  103
CONECT   44   45   46   47
CONECT   45  104  105  106
CONECT   46  107  108  109
CONECT   47   48  110
CONECT   48   49  111  112
CONECT   49   50  113  114
CONECT   50   51
CONECT   51  115  116  117
CONECT   52   53  118
CONECT   53   54  119
CONECT   54  120
END

HMDB0037909
     RDKit          3D
28-Glucosylsiaresinolate 3-arabinoside
120126  0  0  0  0  0  0  0  0999 V2000
   -4.9118   -3.3829    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -3.0434    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -4.4208    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -2.4942    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -2.0211   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -0.8274    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7602    0.1829    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.6775    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    0.5483   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    1.4816   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9706    0.9238   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    1.2446   -1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3777    0.4845   -2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -0.8887   -2.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049    2.7035   -1.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1337    3.2046   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    3.5133   -0.8291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7294    4.7605   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    2.7397   -0.9137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5624    3.5573   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -0.2050   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.7671   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -1.1765   -0.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7448   -2.7094   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.6588    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.1685    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.6669    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.5038    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    0.7839    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0555    1.2238   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9893    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    2.2775    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    1.0649    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    1.0559   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414    1.3476   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6260    2.7115   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670    2.8817   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    2.0121   -0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2015    2.2997   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    0.5240   -0.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5398    0.0567   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    0.4748   -1.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8022   -0.7819   -1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -0.1933    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -1.3877    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -0.2685    2.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.3792    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.6198   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.9611    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -0.7703   -0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9230   -0.7851   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.0009    1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9625   -2.1444    2.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7966   -2.9062    2.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -3.9365    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -2.4718    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -4.0883    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -4.5085    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -4.4883    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -5.2434    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879   -3.2978    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.6697    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -2.8188   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   -1.6318   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    1.8020    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7875    0.8704   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    0.7752   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    0.7725   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -1.1727   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7665    2.8787   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0525    3.2539   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    3.5882    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    5.1537   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    2.5666   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    4.0901    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -0.2660   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.9114   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.5943   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.0349   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -3.2343    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -3.0124   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -3.1010   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.5265    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.2421    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    1.7869    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    1.3212   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    2.0493   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.4653   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    1.8373   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.9282    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    2.8509    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.8132    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    2.9953    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    1.2651    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    1.4038    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    3.9357   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    2.7873   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    2.2058    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2768    1.8283   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -0.0842    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1100   -0.7036   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    0.9493   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084   -1.4880   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -1.1281    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.2565    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -1.6429   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.4576    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.9601    3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058    0.7570    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.5921    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -2.4589    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -1.7026   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.8246   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.2800    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -1.4627   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -1.2969   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.1752   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -0.1054    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -1.8191    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.2927    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
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 31 32  1  0
 32 33  1  0
 33 34  1  0
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 37 38  1  0
 38 39  1  0
 38 40  1  0
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 40 42  1  0
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 33 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 25 52  1  0
 52 53  1  0
 53 54  1  0
 53  2  1  0
 52  6  1  0
 19 10  1  0
 50 23  1  0
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 47 29  1  0
 42 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
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 12 66  1  1
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 40100  1  1
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 51117  1  0
 52118  1  1
 53119  1  1
 54120  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Glucosylsiaresinolic acid 3-arabinoside	Generator
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4ar,6as,6BR,10S,12ar,14BS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-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

C₄₁H₆₆O₁₃

Average Molecular Weight

766.9549

Monoisotopic Molecular Weight

766.450342198

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-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

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

356785-71-2

SMILES

[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1

InChI Key

SLQHZBXUSQZYTB-ZABDJLAHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
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: HMDB0037909)

Source

Endogenous

Endogenous (HMDB: HMDB0037909)

Plant

Plant (HMDB: HMDB0037909)

Animal

Animal (HMDB: HMDB0037909)

Exogenous

Food

Food (HMDB: HMDB0037909)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037909)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037909)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037909)

Lipid metabolism pathway (HMDB: HMDB0037909)

Cellular process

Cell signaling (HMDB: HMDB0037909)

Biochemical process

Lipid transport (HMDB: HMDB0037909)

Role

Biological role

Energy source (HMDB: HMDB0037909)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037909)

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	0.082 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.03	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	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	6	ChemAxon
Refractivity	193.94 m³·mol⁻¹	ChemAxon
Polarizability	83.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	295.388	30932474
DeepCCS	[M+Na]+	269.069	30932474
AllCCS	[M+H]+	272.2	32859911
AllCCS	[M+H-H2O]+	272.1	32859911
AllCCS	[M+NH4]+	272.4	32859911
AllCCS	[M+Na]+	272.4	32859911
AllCCS	[M-H]-	235.0	32859911
AllCCS	[M+Na-2H]-	240.4	32859911
AllCCS	[M+HCOO]-	246.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.7 minutes	32390414
Predicted by Siyang on May 30, 2022	15.2548 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	113.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3446.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	146.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	572.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	793.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	229.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1149.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	654.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1760.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	507.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	244.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	251.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Glucosylsiaresinolate 3-arabinoside	[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3391.7	Standard polar	33892256
28-Glucosylsiaresinolate 3-arabinoside	[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5466.2	Standard non polar	33892256
28-Glucosylsiaresinolate 3-arabinoside	[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5861.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 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-Glucosylsiaresinolate 3-arabinoside 10V, Positive-QTOF	splash10-00ks-0400598600-2aa56a7e3f1d0c757e4d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 20V, Positive-QTOF	splash10-06dr-0300946100-0cb592aadbc6ffefd4b3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 40V, Positive-QTOF	splash10-00di-1200911000-cb3a128124b061988634	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 10V, Negative-QTOF	splash10-0gbi-1300269700-530afa70381f40e313bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 20V, Negative-QTOF	splash10-0wn9-3700459200-1b6014b0b74d228fa698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 40V, Negative-QTOF	splash10-01ox-9500543000-833ecd23c5497e09c8c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 10V, Positive-QTOF	splash10-014i-0000439300-143a66d2046c25616262	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 20V, Positive-QTOF	splash10-066r-1400912200-a23fc53a3a8b3da63f87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 40V, Positive-QTOF	splash10-0aor-5930801100-8c4910d184842686971e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 10V, Negative-QTOF	splash10-0gb9-0200016900-ffe5c58ac89e89485fe6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 20V, Negative-QTOF	splash10-0gb9-6300209300-139278801d50e90574f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylsiaresinolate 3-arabinoside 40V, Negative-QTOF	splash10-0a4i-9200122000-68640f768c5109391c5d	2021-09-25	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

FDB017065

KNApSAcK ID

Not Available

Chemspider ID

35014487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752252

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-Glucosylsiaresinolate 3-arabinoside (HMDB0037909)

MOL for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

3D MOL for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

3D SDF for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

3D-SDF for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

PDB for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

3D PDB for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

SMILES for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

INCHI for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

Structure for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

3D Structure for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra