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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:42 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040687

Secondary Accession Numbers

HMDB40687

Metabolite Identification

Common Name

(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]

Description

(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] has been detected, but not quantified in, fruits. This could make (3X,5X,10X)-9,10-didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside].

Structure

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


  Mrv0541 05061312032D          

 57 61  0  0  0  0            999 V2000
    1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 11 10  1  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 19  1  0  0  0  0
 33 29  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 14  1  0  0  0  0
 50 35  1  0  0  0  0
 51 17  1  0  0  0  0
 51 35  1  0  0  0  0
 52 18  1  0  0  0  0
 52 36  1  0  0  0  0
 53 19  1  0  0  0  0
 53 37  1  0  0  0  0
 54 22  1  0  0  0  0
 54 38  1  0  0  0  0
 55 33  1  0  0  0  0
 55 36  1  0  0  0  0
 56 34  1  0  0  0  0
 56 37  1  0  0  0  0
 57 38  1  0  0  0  0
 57 39  1  0  0  0  0
M  END

HMDB0040687
     RDKit          3D
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-...
119123  0  0  0  0  0  0  0  0999 V2000
    0.9316    3.1783   -3.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    4.0235   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    3.5035   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    4.4396   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    3.7429   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    3.3501    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    2.3518    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    1.4586   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.4880   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    1.4898   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.9890    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.8510    2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    3.9383    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    4.8177    3.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    4.1653    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    2.2257   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.4641   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.3073   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.4749    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.7160    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.5620    1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -3.6679    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -3.7284    2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -4.8963    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -5.5753    3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -5.8999    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -5.7165   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -6.0380    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -7.3095    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -4.9472    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -5.2414    2.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -0.9536    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -1.9652    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    0.1892    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.3661    1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.0192    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.0093    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.8430   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.8735   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    2.7739   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.4319   -3.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091    3.1276   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    2.2222   -1.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    2.7418   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0122    2.7199   -1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7712    1.5910   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136    0.3709   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4614    1.3869   -2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3602    0.3408   -2.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4330    1.2022   -3.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229   -0.1163   -3.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    2.2120   -3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079    3.2753   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    3.1950   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    4.2487   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.9300    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.1345    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    2.1109   -3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    3.5456   -4.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    5.0730   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    5.4410   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    4.1536    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    4.5712   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    3.6162   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    4.9495   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.3217    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -0.1579   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    1.4284   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.4645   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    2.2060   -2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.9227    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    2.0399    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    2.1684    3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    3.3037    3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    5.1177    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    4.2321    4.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    5.7303    3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    5.0295    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    1.9494    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    0.0585    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.4974    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -2.2812   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -3.5269    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -4.6169    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -5.7372    3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -4.9034    4.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -6.5685    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -6.9049    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735   -5.3847    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -5.9556   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -7.9498    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -4.9119    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -6.1108    2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.3584    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.8658    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.7239    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.2468    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    0.2866   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    0.8493   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    3.5223   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    0.7377   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312032D          

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M  END
> <DATABASE_ID>
HMDB0040687

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3

> <INCHI_KEY>
BFNFFYBOJHJTBC-UHFFFAOYSA-N

> <FORMULA>
C39H62O18

> <MOLECULAR_WEIGHT>
818.8988

> <EXACT_MASS>
818.39361518

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
84.2902693794697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.8055346306666651

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18513896143477

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751622075438336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489655778875623

> <JCHEM_POLAR_SURFACE_AREA>
276.14

> <JCHEM_REFRACTIVITY>
196.63520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040687
     RDKit          3D
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-...
119123  0  0  0  0  0  0  0  0999 V2000
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   -8.0122    2.7199   -1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7712    1.5910   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4614    1.3869   -2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3602    0.3408   -2.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4330    1.2022   -3.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229   -0.1163   -3.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    2.2120   -3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079    3.2753   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    3.1950   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9702    2.0399    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    2.1684    3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1363    5.1177    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    4.2321    4.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    5.7303    3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    5.0295    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    1.9494    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    0.0585    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.4974    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -2.2812   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -3.5269    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -4.6169    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -5.7372    3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -4.9034    4.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -6.5685    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -6.9049    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735   -5.3847    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -5.9556   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -7.9498    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -4.9119    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -6.1108    2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.3584    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.8658    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.7239    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.2468    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    0.2866   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    0.8493   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    3.5223   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    0.7377   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    0.9482   -3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    1.5143   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    4.1605   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750    3.8491   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219    1.8500   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5802    0.0529   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141   -0.5041   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552    0.6227   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9958    2.3444   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9762    1.3020   -4.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6927   -0.7364   -4.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    1.7211   -4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7111    3.3665   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869    3.3815    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    4.4355    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    1.0244    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    2.2135    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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  5  6  1  0
  6  7  2  0
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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       3.231   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  12.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  12.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   5.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.781   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241  16.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  16.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565   8.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461   8.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104   7.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104   9.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564   7.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  10.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621   8.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770  11.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   7.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.241   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.471  17.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.621  16.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564   9.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  10.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.851   9.391   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.471   4.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.241  18.727   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.621  10.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.931   4.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.471  20.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.851  12.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.311  17.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.161   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.931  20.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.541  16.059   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.851  17.393   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.311  12.058   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.931   6.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.161  18.727   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.311  14.726   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.541  10.725   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.231   9.391   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.241   2.723   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.781  18.727   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.161  10.725   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.161   2.723   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.241  21.394   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.621  13.392   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.541  18.727   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.621   5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.161  21.394   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  16.059   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.161   8.057   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.471   6.724   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.931  17.393   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.851  14.726   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.311   9.391   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.621  18.727   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.541  13.392   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.001  10.725   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7   19                                                            
CONECT    8   39                                                            
CONECT    9    1   39                                                       
CONECT   10   11   16                                                       
CONECT   11   10   21                                                       
CONECT   12   16   20                                                       
CONECT   13   20   39                                                       
CONECT   14   22   50                                                       
CONECT   15    2    3   21                                                  
CONECT   16    4   10   12                                                  
CONECT   17    5   23   51                                                  
CONECT   18    6   24   52                                                  
CONECT   19    7   33   53                                                  
CONECT   20   12   13   21                                                  
CONECT   21   11   15   20                                                  
CONECT   22   14   25   54                                                  
CONECT   23   17   26   40                                                  
CONECT   24   18   27   41                                                  
CONECT   25   22   28   42                                                  
CONECT   26   23   30   43                                                  
CONECT   27   24   31   44                                                  
CONECT   28   25   34   45                                                  
CONECT   29   32   33   46                                                  
CONECT   30   26   35   47                                                  
CONECT   31   27   36   48                                                  
CONECT   32   29   37   49                                                  
CONECT   33   19   29   55                                                  
CONECT   34   28   38   56                                                  
CONECT   35   30   50   51                                                  
CONECT   36   31   52   55                                                  
CONECT   37   32   53   56                                                  
CONECT   38   34   54   57                                                  
CONECT   39    8    9   13   57                                             
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   14   35                                                       
CONECT   51   17   35                                                       
CONECT   52   18   36                                                       
CONECT   53   19   37                                                       
CONECT   54   22   38                                                       
CONECT   55   33   36                                                       
CONECT   56   34   37                                                       
CONECT   57   38   39                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0040687
HETATM    1  C1  UNL     1       0.932   3.178  -3.597  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.010   4.024  -2.586  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.267   3.503  -1.160  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.441   4.440  -0.311  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.748   3.743  -1.005  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.377   3.350   0.234  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.217   2.352   0.364  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.668   1.459  -0.693  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.553   0.488  -0.376  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.235   1.490  -2.075  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.852   1.989   1.703  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.516   2.851   2.835  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.574   3.938   2.586  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.199   4.818   3.745  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.060   4.165   1.419  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.838   2.226  -1.173  1.00  0.00           O  
HETATM   17  C16 UNL     1       0.879   1.464  -0.062  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.629   0.307  -0.307  1.00  0.00           O  
HETATM   19  C17 UNL     1       1.765  -0.475   0.818  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.561  -1.716   0.439  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.715  -2.562   1.532  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.485  -3.668   1.170  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.538  -3.728   2.041  1.00  0.00           O  
HETATM   24  C20 UNL     1       5.241  -4.896   2.108  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.134  -5.575   3.458  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.961  -5.900   1.039  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.797  -5.717  -0.085  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.523  -6.038   0.660  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.009  -7.310   0.961  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.676  -4.947   1.279  1.00  0.00           C  
HETATM   31  O7  UNL     1       2.416  -5.241   2.605  1.00  0.00           O  
HETATM   32  C25 UNL     1       0.456  -0.954   1.400  1.00  0.00           C  
HETATM   33  O8  UNL     1      -0.115  -1.965   0.643  1.00  0.00           O  
HETATM   34  C26 UNL     1      -0.526   0.189   1.570  1.00  0.00           C  
HETATM   35  O9  UNL     1      -1.795  -0.366   1.709  1.00  0.00           O  
HETATM   36  C27 UNL     1      -0.523   1.019   0.304  1.00  0.00           C  
HETATM   37  O10 UNL     1      -1.461   2.009   0.299  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.521   1.843  -0.555  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.522   2.873  -1.503  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.630   2.774  -2.354  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.690   1.432  -3.044  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.909   3.128  -1.632  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.875   2.222  -1.930  1.00  0.00           O  
HETATM   44  C32 UNL     1      -7.003   2.742  -2.542  1.00  0.00           C  
HETATM   45  O13 UNL     1      -8.012   2.720  -1.602  1.00  0.00           O  
HETATM   46  C33 UNL     1      -8.771   1.591  -1.532  1.00  0.00           C  
HETATM   47  C34 UNL     1      -8.114   0.371  -1.000  1.00  0.00           C  
HETATM   48  C35 UNL     1      -9.461   1.387  -2.861  1.00  0.00           C  
HETATM   49  O14 UNL     1     -10.360   0.341  -2.844  1.00  0.00           O  
HETATM   50  C36 UNL     1      -8.433   1.202  -3.922  1.00  0.00           C  
HETATM   51  O15 UNL     1      -7.923  -0.116  -3.970  1.00  0.00           O  
HETATM   52  C37 UNL     1      -7.329   2.212  -3.882  1.00  0.00           C  
HETATM   53  O16 UNL     1      -7.708   3.275  -4.740  1.00  0.00           O  
HETATM   54  C38 UNL     1      -4.553   3.195  -0.167  1.00  0.00           C  
HETATM   55  O17 UNL     1      -3.643   4.249  -0.016  1.00  0.00           O  
HETATM   56  C39 UNL     1      -3.801   1.930   0.236  1.00  0.00           C  
HETATM   57  O18 UNL     1      -3.546   2.134   1.618  1.00  0.00           O  
HETATM   58  H1  UNL     1       1.044   2.111  -3.456  1.00  0.00           H  
HETATM   59  H2  UNL     1       0.753   3.546  -4.589  1.00  0.00           H  
HETATM   60  H3  UNL     1       0.892   5.073  -2.769  1.00  0.00           H  
HETATM   61  H4  UNL     1       0.906   5.441  -0.369  1.00  0.00           H  
HETATM   62  H5  UNL     1       0.320   4.154   0.726  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.536   4.571  -0.846  1.00  0.00           H  
HETATM   64  H7  UNL     1       3.247   3.616  -1.948  1.00  0.00           H  
HETATM   65  H8  UNL     1       2.746   4.950  -0.974  1.00  0.00           H  
HETATM   66  H9  UNL     1       5.950   0.322   0.592  1.00  0.00           H  
HETATM   67  H10 UNL     1       5.870  -0.158  -1.168  1.00  0.00           H  
HETATM   68  H11 UNL     1       3.157   1.428  -2.272  1.00  0.00           H  
HETATM   69  H12 UNL     1       4.586   0.464  -2.523  1.00  0.00           H  
HETATM   70  H13 UNL     1       4.773   2.206  -2.740  1.00  0.00           H  
HETATM   71  H14 UNL     1       4.568   0.923   1.887  1.00  0.00           H  
HETATM   72  H15 UNL     1       5.970   2.040   1.540  1.00  0.00           H  
HETATM   73  H16 UNL     1       4.109   2.168   3.659  1.00  0.00           H  
HETATM   74  H17 UNL     1       5.483   3.304   3.249  1.00  0.00           H  
HETATM   75  H18 UNL     1       2.136   5.118   3.695  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.321   4.232   4.702  1.00  0.00           H  
HETATM   77  H20 UNL     1       3.838   5.730   3.784  1.00  0.00           H  
HETATM   78  H21 UNL     1       2.374   5.030   1.346  1.00  0.00           H  
HETATM   79  H22 UNL     1       1.283   1.949   0.845  1.00  0.00           H  
HETATM   80  H23 UNL     1       2.341   0.058   1.621  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.536  -1.497   0.003  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.897  -2.281  -0.282  1.00  0.00           H  
HETATM   83  H26 UNL     1       3.769  -3.527   0.099  1.00  0.00           H  
HETATM   84  H27 UNL     1       6.333  -4.617   1.985  1.00  0.00           H  
HETATM   85  H28 UNL     1       6.150  -5.737   3.894  1.00  0.00           H  
HETATM   86  H29 UNL     1       4.624  -4.903   4.207  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.667  -6.569   3.422  1.00  0.00           H  
HETATM   88  H31 UNL     1       5.285  -6.905   1.440  1.00  0.00           H  
HETATM   89  H32 UNL     1       6.674  -5.385   0.216  1.00  0.00           H  
HETATM   90  H33 UNL     1       3.476  -5.956  -0.462  1.00  0.00           H  
HETATM   91  H34 UNL     1       3.762  -7.950   0.833  1.00  0.00           H  
HETATM   92  H35 UNL     1       1.735  -4.912   0.683  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.942  -6.111   2.624  1.00  0.00           H  
HETATM   94  H37 UNL     1       0.666  -1.358   2.409  1.00  0.00           H  
HETATM   95  H38 UNL     1       0.129  -2.866   0.983  1.00  0.00           H  
HETATM   96  H39 UNL     1      -0.277   0.724   2.478  1.00  0.00           H  
HETATM   97  H40 UNL     1      -1.800  -1.247   1.262  1.00  0.00           H  
HETATM   98  H41 UNL     1      -0.841   0.287  -0.496  1.00  0.00           H  
HETATM   99  H42 UNL     1      -2.469   0.849  -1.086  1.00  0.00           H  
HETATM  100  H43 UNL     1      -3.426   3.522  -3.175  1.00  0.00           H  
HETATM  101  H44 UNL     1      -4.308   0.738  -2.421  1.00  0.00           H  
HETATM  102  H45 UNL     1      -2.692   0.948  -3.117  1.00  0.00           H  
HETATM  103  H46 UNL     1      -4.068   1.514  -4.084  1.00  0.00           H  
HETATM  104  H47 UNL     1      -5.215   4.160  -1.962  1.00  0.00           H  
HETATM  105  H48 UNL     1      -6.775   3.849  -2.653  1.00  0.00           H  
HETATM  106  H49 UNL     1      -9.622   1.850  -0.822  1.00  0.00           H  
HETATM  107  H50 UNL     1      -8.580   0.053  -0.066  1.00  0.00           H  
HETATM  108  H51 UNL     1      -8.114  -0.504  -1.679  1.00  0.00           H  
HETATM  109  H52 UNL     1      -7.055   0.623  -0.740  1.00  0.00           H  
HETATM  110  H53 UNL     1      -9.996   2.344  -3.077  1.00  0.00           H  
HETATM  111  H54 UNL     1     -11.071   0.597  -2.173  1.00  0.00           H  
HETATM  112  H55 UNL     1      -8.976   1.302  -4.910  1.00  0.00           H  
HETATM  113  H56 UNL     1      -8.693  -0.736  -4.041  1.00  0.00           H  
HETATM  114  H57 UNL     1      -6.433   1.721  -4.358  1.00  0.00           H  
HETATM  115  H58 UNL     1      -8.711   3.366  -4.748  1.00  0.00           H  
HETATM  116  H59 UNL     1      -5.387   3.382   0.503  1.00  0.00           H  
HETATM  117  H60 UNL     1      -3.441   4.436   0.939  1.00  0.00           H  
HETATM  118  H61 UNL     1      -4.401   1.024   0.179  1.00  0.00           H  
HETATM  119  H62 UNL     1      -4.454   2.213   2.032  1.00  0.00           H  
CONECT    1    2    2   58   59
CONECT    2    3   60
CONECT    3    4    5   16
CONECT    4   61   62   63
CONECT    5    6   64   65
CONECT    6    7    7   15
CONECT    7    8   11
CONECT    8    9    9   10
CONECT    9   66   67
CONECT   10   68   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   15   15
CONECT   14   75   76   77
CONECT   15   78
CONECT   16   17
CONECT   17   18   36   79
CONECT   18   19
CONECT   19   20   32   80
CONECT   20   21   81   82
CONECT   21   22
CONECT   22   23   30   83
CONECT   23   24
CONECT   24   25   26   84
CONECT   25   85   86   87
CONECT   26   27   28   88
CONECT   27   89
CONECT   28   29   30   90
CONECT   29   91
CONECT   30   31   92
CONECT   31   93
CONECT   32   33   34   94
CONECT   33   95
CONECT   34   35   36   96
CONECT   35   97
CONECT   36   37   98
CONECT   37   38
CONECT   38   39   56   99
CONECT   39   40
CONECT   40   41   42  100
CONECT   41  101  102  103
CONECT   42   43   54  104
CONECT   43   44
CONECT   44   45   52  105
CONECT   45   46
CONECT   46   47   48  106
CONECT   47  107  108  109
CONECT   48   49   50  110
CONECT   49  111
CONECT   50   51   52  112
CONECT   51  113
CONECT   52   53  114
CONECT   53  115
CONECT   54   55   56  116
CONECT   55  117
CONECT   56   57  118
CONECT   57  119
END

HMDB0040687
     RDKit          3D
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-...
119123  0  0  0  0  0  0  0  0999 V2000
    0.9316    3.1783   -3.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    4.0235   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    3.5035   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    4.4396   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    3.7429   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    3.3501    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    2.3518    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    1.4586   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.4880   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    1.4898   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.9890    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.8510    2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    3.9383    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    4.8177    3.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    4.1653    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    2.2257   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.4641   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.3073   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.4749    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.7160    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.5620    1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -3.6679    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -3.7284    2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -4.8963    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -5.5753    3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -5.8999    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -5.7165   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -6.0380    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -7.3095    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -4.9472    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -5.2414    2.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -0.9536    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -1.9652    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    0.1892    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.3661    1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.0192    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.0093    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.8430   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.8735   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    2.7739   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.4319   -3.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091    3.1276   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    2.2222   -1.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    2.7418   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0122    2.7199   -1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7712    1.5910   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136    0.3709   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4614    1.3869   -2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3602    0.3408   -2.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4330    1.2022   -3.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229   -0.1163   -3.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    2.2120   -3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079    3.2753   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    3.1950   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    4.2487   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.9300    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.1345    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    2.1109   -3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    3.5456   -4.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    5.0730   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    5.4410   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    4.1536    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    4.5712   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    3.6162   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    4.9495   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.3217    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -0.1579   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    1.4284   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.4645   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    2.2060   -2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.9227    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    2.0399    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    2.1684    3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    3.3037    3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    5.1177    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    4.2321    4.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    5.7303    3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    5.0295    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    1.9494    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    0.0585    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.4974    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -2.2812   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -3.5269    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -4.6169    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -5.7372    3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -4.9034    4.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -6.5685    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -6.9049    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735   -5.3847    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -5.9556   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -7.9498    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -4.9119    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -6.1108    2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.3584    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.8658    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.7239    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.2468    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4693    0.8493   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    3.5223   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    0.7377   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    0.9482   -3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    1.5143   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    4.1605   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750    3.8491   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219    1.8500   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5802    0.0529   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141   -0.5041   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552    0.6227   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9958    2.3444   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0715    0.5973   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9762    1.3020   -4.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6927   -0.7364   -4.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    1.7211   -4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7111    3.3665   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869    3.3815    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    4.4355    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    1.0244    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    2.2135    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₈

Average Molecular Weight

818.8988

Monoisotopic Molecular Weight

818.39361518

IUPAC Name

2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

143376-49-2

SMILES

CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3

InChI Key

BFNFFYBOJHJTBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040687)

Source

Endogenous

Endogenous (HMDB: HMDB0040687)

Plant

Plant (HMDB: HMDB0040687)

Exogenous

Food

Food (HMDB: HMDB0040687)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040687)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0040687)

Role

Biological role

Energy source (HMDB: HMDB0040687)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040687)

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	2.26 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.64 m³·mol⁻¹	ChemAxon
Polarizability	84.29 Å³	ChemAxon
Number of Rings	5	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+H]+	267.492	30932474
DeepCCS	[M-H]-	265.667	30932474
DeepCCS	[M-2H]-	299.173	30932474
DeepCCS	[M+Na]+	273.132	30932474
AllCCS	[M+H]+	275.1	32859911
AllCCS	[M+H-H2O]+	275.2	32859911
AllCCS	[M+NH4]+	274.9	32859911
AllCCS	[M+Na]+	274.8	32859911
AllCCS	[M-H]-	256.9	32859911
AllCCS	[M+Na-2H]-	262.1	32859911
AllCCS	[M+HCOO]-	267.8	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.	3.99 minutes	32390414
Predicted by Siyang on May 30, 2022	13.934 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	177.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3211.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	161.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	130.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	418.1 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	647.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	218.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	991.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	514.8 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	1348.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	304.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	284.7 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]	CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	4988.2	Standard polar	33892256
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]	CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	4933.7	Standard non polar	33892256
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]	CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5673.8	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 - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	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 - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 10V, Positive-QTOF	splash10-0ldi-0291065040-fe1562915f4974b0edcf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 20V, Positive-QTOF	splash10-016r-0492052000-4c13f11f38aeff160baa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 40V, Positive-QTOF	splash10-0gba-0982051010-79b14135294b8801fa36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 10V, Negative-QTOF	splash10-014j-3792274440-d312739d72f008c84223	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 20V, Negative-QTOF	splash10-066s-5983063200-e8f1574956dc6959d28a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 40V, Negative-QTOF	splash10-02t9-2791120000-98f7e33e617f21dd1a83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 10V, Positive-QTOF	splash10-0f89-0910001020-f451f8815fa57cd66e4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 20V, Positive-QTOF	splash10-0159-3910000000-ed368caed08194e87879	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 40V, Positive-QTOF	splash10-015c-8940120010-6236f6e44d6db790d3f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 10V, Negative-QTOF	splash10-014j-0400013890-e0fadd95203c3a1f32a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 20V, Negative-QTOF	splash10-0a4i-7500015920-47f7933f94ecff63ffd4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 40V, Negative-QTOF	splash10-0a4i-8902064310-f52475d5bf3468cecb49	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020486

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

131752907

PDB ID

Not Available

ChEBI ID

168618

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] (HMDB0040687)

MOL for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D MOL for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D SDF for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D-SDF for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

PDB for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D PDB for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

SMILES for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

INCHI for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

Structure for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

3D Structure for HMDB0040687 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra