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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:28:35 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034597

Secondary Accession Numbers

HMDB34597

Metabolite Identification

Common Name

Hebevinoside VII

Description

Hebevinoside VII belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on Hebevinoside VII.

Structure

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


  Mrv0541 05061307562D          

 59 64  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  2  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24  4  1  0  0  0  0
 25  5  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  2  0  0  0  0
 27 26  1  0  0  0  0
 28 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 32 15  1  0  0  0  0
 33 23  1  0  0  0  0
 33 30  1  0  0  0  0
 34 29  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 31  1  0  0  0  0
 38 35  1  0  0  0  0
 39 28  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42  6  1  0  0  0  0
 42  7  1  0  0  0  0
 42 27  1  0  0  0  0
 42 32  1  0  0  0  0
 43  8  1  0  0  0  0
 43 16  1  0  0  0  0
 43 26  1  0  0  0  0
 43 39  1  0  0  0  0
 44  9  1  0  0  0  0
 44 17  1  0  0  0  0
 44 33  1  0  0  0  0
 45 10  1  0  0  0  0
 45 19  1  0  0  0  0
 45 39  1  0  0  0  0
 45 44  1  0  0  0  0
 46 24  2  0  0  0  0
 47 25  2  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 36  1  0  0  0  0
 53 37  1  0  0  0  0
 54 21  1  0  0  0  0
 54 24  1  0  0  0  0
 55 20  1  0  0  0  0
 55 40  1  0  0  0  0
 56 25  1  0  0  0  0
 56 38  1  0  0  0  0
 57 30  1  0  0  0  0
 57 41  1  0  0  0  0
 58 31  1  0  0  0  0
 58 41  1  0  0  0  0
 59 32  1  0  0  0  0
 59 40  1  0  0  0  0
M  END

HMDB0034597
     RDKit          3D
Hebevinoside VII
131136  0  0  0  0  0  0  0  0999 V2000
   -8.0056   -2.7911    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -1.8830    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6771   -0.6880    2.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -2.4053    1.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.6281    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -1.1039   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524   -0.3090   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -0.8779   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -0.8052   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -0.1011   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -0.9111   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.4091   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -1.0747    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -0.7352   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.7055    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -1.2295    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -2.0113    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -1.1423   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.1476   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    1.1699    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    1.0626   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -0.2989   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -0.3799    0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -0.4973    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0234   -1.7383    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   -2.0859   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9724   -0.9402   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2556   -1.4877   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    0.1179    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    1.2027    0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802    0.5584    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798    1.7958    0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -1.4605   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.3811   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -2.3153    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    0.4030   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    0.6220   -2.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.6493   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    1.7395    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.0760   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.7097   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    0.9416   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.9630   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    2.8284   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    2.6275    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    3.6777    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    4.9467    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    6.0792    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    5.9884    3.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    7.4273    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -2.1945   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -2.2494   -3.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5850   -2.3737   -2.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384   -3.6747   -2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -2.2346   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -3.4181   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2084   -4.1264    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0911   -5.3756    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237   -3.6448   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0399   -2.9182    3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350   -2.3316    4.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723   -3.7693    3.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.2057    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -0.7666    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2951   -0.4797    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.2028   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    0.4056   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.9835   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -0.8841   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -2.1172    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.5765    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -1.4073    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -1.3840   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -2.7279    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -1.9963    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -3.0089    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    0.2039   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    0.9800    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    2.2142   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    1.5489   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.7320    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -0.3722   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694   -0.4958   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   -3.0170    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -2.3102   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -0.5659   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9616   -0.9553   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2411   -0.2819    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4595    1.3179   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    0.6495    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751    2.4902    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -2.7981   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.7565   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242   -3.1536   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -2.0854    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722   -3.3912    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -2.1045    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -0.0299   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    1.6706   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    0.2309   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.5161   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    1.8027    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0126    2.8578    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307562D          

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M  END
> <DATABASE_ID>
HMDB0034597

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-30(57-41-37(53)35(51)38(56-25(5)47)31(58-41)21-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-36(52)34(50)29(49)20-55-40/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3

> <INCHI_KEY>
HXQKCVLHJXCOGN-UHFFFAOYSA-N

> <FORMULA>
C45H72O14

> <MOLECULAR_WEIGHT>
837.0448

> <EXACT_MASS>
836.492207012

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
92.51657647052514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.259622682999998

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.51970228494082

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.957518704557689

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6144913622546638

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
215.0094

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034597
     RDKit          3D
Hebevinoside VII
131136  0  0  0  0  0  0  0  0999 V2000
   -8.0056   -2.7911    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -1.8830    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6771   -0.6880    2.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -2.4053    1.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.6281    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -1.1039   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524   -0.3090   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -0.8779   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -0.8052   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -0.1011   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -0.9111   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.4091   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  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      -2.534  12.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.014  -3.919   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.509  -3.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.742  -2.403   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.957  -2.818   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.649   0.106   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.332  -2.349   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   42                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   44                                                            
CONECT   10   45                                                            
CONECT   11   12   13                                                       
CONECT   12   11   22                                                       
CONECT   13   11   23                                                       
CONECT   14   15   26                                                       
CONECT   15   14   32                                                       
CONECT   16   17   43                                                       
CONECT   17   16   44                                                       
CONECT   18   27   28                                                       
CONECT   19   30   45                                                       
CONECT   20   29   55                                                       
CONECT   21   31   54                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   33                                                  
CONECT   24    4   46   54                                                  
CONECT   25    5   47   56                                                  
CONECT   26   14   27   43                                                  
CONECT   27   18   26   42                                                  
CONECT   28   18   39   48                                                  
CONECT   29   20   34   49                                                  
CONECT   30   19   33   57                                                  
CONECT   31   21   38   58                                                  
CONECT   32   15   42   59                                                  
CONECT   33   23   30   44                                                  
CONECT   34   29   36   50                                                  
CONECT   35   37   38   51                                                  
CONECT   36   34   40   52                                                  
CONECT   37   35   41   53                                                  
CONECT   38   31   35   56                                                  
CONECT   39   28   43   45                                                  
CONECT   40   36   55   59                                                  
CONECT   41   37   57   58                                                  
CONECT   42    6    7   27   32                                             
CONECT   43    8   16   26   39                                             
CONECT   44    9   17   33   45                                             
CONECT   45   10   19   39   44                                             
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   21   24                                                       
CONECT   55   20   40                                                       
CONECT   56   25   38                                                       
CONECT   57   30   41                                                       
CONECT   58   31   41                                                       
CONECT   59   32   40                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0034597
HETATM    1  C1  UNL     1      -8.006  -2.791   3.501  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.319  -1.883   2.543  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.677  -0.688   2.489  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.320  -2.405   1.760  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.600  -1.628   0.810  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.493  -1.104  -0.248  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.852  -0.309  -1.142  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.769  -0.878  -1.730  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.651  -0.805  -0.949  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.588  -0.101  -1.315  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.334  -0.911  -1.632  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.385  -0.409  -0.557  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.975  -1.075   0.685  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.051  -0.735  -0.743  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.556  -1.706   0.301  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.358  -1.229   1.606  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.997  -2.011   0.275  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.836  -1.142  -0.166  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.434   0.148  -0.655  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.146   1.170   0.187  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.640   1.063  -0.110  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.198  -0.299  -0.115  1.00  0.00           C  
HETATM   23  O6  UNL     1       7.148  -0.380   0.937  1.00  0.00           O  
HETATM   24  C18 UNL     1       8.444  -0.497   0.481  1.00  0.00           C  
HETATM   25  O7  UNL     1       9.023  -1.738   0.826  1.00  0.00           O  
HETATM   26  C19 UNL     1       9.998  -2.086  -0.108  1.00  0.00           C  
HETATM   27  C20 UNL     1      10.972  -0.940  -0.281  1.00  0.00           C  
HETATM   28  O8  UNL     1      12.256  -1.488  -0.102  1.00  0.00           O  
HETATM   29  C21 UNL     1      10.795   0.118   0.772  1.00  0.00           C  
HETATM   30  O9  UNL     1      11.603   1.203   0.404  1.00  0.00           O  
HETATM   31  C22 UNL     1       9.380   0.558   0.977  1.00  0.00           C  
HETATM   32  O10 UNL     1       9.180   1.796   0.418  1.00  0.00           O  
HETATM   33  C23 UNL     1       5.294  -1.461  -0.145  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.575  -2.381  -1.312  1.00  0.00           C  
HETATM   35  C25 UNL     1       5.499  -2.315   1.117  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.006   0.403  -0.981  1.00  0.00           C  
HETATM   37  C27 UNL     1       2.038   0.622  -2.515  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.589   1.649  -0.282  1.00  0.00           C  
HETATM   39  C29 UNL     1       0.175   1.740   0.246  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.786   1.076  -0.633  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.731   1.710  -1.973  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.197   0.942  -0.312  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.213   1.963  -0.052  1.00  0.00           C  
HETATM   44  C34 UNL     1      -3.754   2.828  -1.091  1.00  0.00           C  
HETATM   45  C35 UNL     1      -3.046   2.628   1.266  1.00  0.00           C  
HETATM   46  C36 UNL     1      -3.976   3.678   1.729  1.00  0.00           C  
HETATM   47  C37 UNL     1      -4.104   4.947   1.072  1.00  0.00           C  
HETATM   48  C38 UNL     1      -3.742   6.079   1.710  1.00  0.00           C  
HETATM   49  C39 UNL     1      -3.213   5.988   3.092  1.00  0.00           C  
HETATM   50  C40 UNL     1      -3.848   7.427   1.092  1.00  0.00           C  
HETATM   51  C41 UNL     1      -5.069  -2.194  -2.330  1.00  0.00           C  
HETATM   52  O11 UNL     1      -4.660  -2.249  -3.685  1.00  0.00           O  
HETATM   53  C42 UNL     1      -6.585  -2.374  -2.386  1.00  0.00           C  
HETATM   54  O12 UNL     1      -6.838  -3.675  -2.817  1.00  0.00           O  
HETATM   55  C43 UNL     1      -7.178  -2.235  -0.995  1.00  0.00           C  
HETATM   56  O13 UNL     1      -7.082  -3.418  -0.258  1.00  0.00           O  
HETATM   57  C44 UNL     1      -8.208  -4.126   0.194  1.00  0.00           C  
HETATM   58  C45 UNL     1      -8.091  -5.376   0.972  1.00  0.00           C  
HETATM   59  O14 UNL     1      -9.324  -3.645  -0.095  1.00  0.00           O  
HETATM   60  H1  UNL     1      -9.040  -2.918   3.168  1.00  0.00           H  
HETATM   61  H2  UNL     1      -7.935  -2.332   4.518  1.00  0.00           H  
HETATM   62  H3  UNL     1      -7.472  -3.769   3.591  1.00  0.00           H  
HETATM   63  H4  UNL     1      -4.727  -2.206   0.430  1.00  0.00           H  
HETATM   64  H5  UNL     1      -5.169  -0.767   1.370  1.00  0.00           H  
HETATM   65  H6  UNL     1      -7.295  -0.480   0.239  1.00  0.00           H  
HETATM   66  H7  UNL     1      -4.510  -0.203  -2.629  1.00  0.00           H  
HETATM   67  H8  UNL     1      -2.784   0.406  -2.283  1.00  0.00           H  
HETATM   68  H9  UNL     1      -1.642  -1.984  -1.442  1.00  0.00           H  
HETATM   69  H10 UNL     1      -0.981  -0.884  -2.637  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.582  -2.117   0.797  1.00  0.00           H  
HETATM   71  H12 UNL     1      -0.788  -0.576   1.620  1.00  0.00           H  
HETATM   72  H13 UNL     1      -2.054  -1.407   0.561  1.00  0.00           H  
HETATM   73  H14 UNL     1       1.070  -1.384  -1.681  1.00  0.00           H  
HETATM   74  H15 UNL     1       1.101  -2.728   0.135  1.00  0.00           H  
HETATM   75  H16 UNL     1       1.520  -1.996   2.205  1.00  0.00           H  
HETATM   76  H17 UNL     1       3.365  -3.009   0.643  1.00  0.00           H  
HETATM   77  H18 UNL     1       4.046   0.204  -1.640  1.00  0.00           H  
HETATM   78  H19 UNL     1       4.078   0.980   1.275  1.00  0.00           H  
HETATM   79  H20 UNL     1       3.901   2.214  -0.100  1.00  0.00           H  
HETATM   80  H21 UNL     1       5.771   1.549  -1.123  1.00  0.00           H  
HETATM   81  H22 UNL     1       6.190   1.732   0.588  1.00  0.00           H  
HETATM   82  H23 UNL     1       6.848  -0.372  -1.045  1.00  0.00           H  
HETATM   83  H24 UNL     1       8.469  -0.496  -0.648  1.00  0.00           H  
HETATM   84  H25 UNL     1      10.481  -3.017   0.250  1.00  0.00           H  
HETATM   85  H26 UNL     1       9.479  -2.310  -1.062  1.00  0.00           H  
HETATM   86  H27 UNL     1      10.932  -0.566  -1.311  1.00  0.00           H  
HETATM   87  H28 UNL     1      12.962  -0.955  -0.517  1.00  0.00           H  
HETATM   88  H29 UNL     1      11.241  -0.282   1.713  1.00  0.00           H  
HETATM   89  H30 UNL     1      11.460   1.318  -0.584  1.00  0.00           H  
HETATM   90  H31 UNL     1       9.217   0.650   2.073  1.00  0.00           H  
HETATM   91  H32 UNL     1       9.075   2.490   1.087  1.00  0.00           H  
HETATM   92  H33 UNL     1       4.664  -2.798  -1.755  1.00  0.00           H  
HETATM   93  H34 UNL     1       6.064  -1.757  -2.106  1.00  0.00           H  
HETATM   94  H35 UNL     1       6.324  -3.154  -1.030  1.00  0.00           H  
HETATM   95  H36 UNL     1       4.691  -2.085   1.875  1.00  0.00           H  
HETATM   96  H37 UNL     1       5.372  -3.391   0.890  1.00  0.00           H  
HETATM   97  H38 UNL     1       6.436  -2.104   1.626  1.00  0.00           H  
HETATM   98  H39 UNL     1       1.306  -0.030  -3.035  1.00  0.00           H  
HETATM   99  H40 UNL     1       2.043   1.671  -2.791  1.00  0.00           H  
HETATM  100  H41 UNL     1       3.014   0.231  -2.957  1.00  0.00           H  
HETATM  101  H42 UNL     1       1.872   2.516  -0.912  1.00  0.00           H  
HETATM  102  H43 UNL     1       2.167   1.803   0.687  1.00  0.00           H  
HETATM  103  H44 UNL     1       0.067   1.430   1.286  1.00  0.00           H  
HETATM  104  H45 UNL     1      -0.013   2.858   0.201  1.00  0.00           H  
HETATM  105  H46 UNL     1       0.032   2.549  -1.984  1.00  0.00           H  
HETATM  106  H47 UNL     1      -0.745   1.086  -2.854  1.00  0.00           H  
HETATM  107  H48 UNL     1      -1.638   2.366  -2.181  1.00  0.00           H  
HETATM  108  H49 UNL     1      -2.131   0.505   0.750  1.00  0.00           H  
HETATM  109  H50 UNL     1      -4.149   1.301   0.176  1.00  0.00           H  
HETATM  110  H51 UNL     1      -4.827   3.146  -0.889  1.00  0.00           H  
HETATM  111  H52 UNL     1      -3.931   2.335  -2.088  1.00  0.00           H  
HETATM  112  H53 UNL     1      -3.214   3.776  -1.192  1.00  0.00           H  
HETATM  113  H54 UNL     1      -2.006   3.064   1.385  1.00  0.00           H  
HETATM  114  H55 UNL     1      -3.157   1.800   2.043  1.00  0.00           H  
HETATM  115  H56 UNL     1      -3.763   3.836   2.853  1.00  0.00           H  
HETATM  116  H57 UNL     1      -4.996   3.144   1.821  1.00  0.00           H  
HETATM  117  H58 UNL     1      -4.495   5.106   0.101  1.00  0.00           H  
HETATM  118  H59 UNL     1      -2.374   5.273   3.203  1.00  0.00           H  
HETATM  119  H60 UNL     1      -4.036   5.640   3.749  1.00  0.00           H  
HETATM  120  H61 UNL     1      -2.812   6.967   3.447  1.00  0.00           H  
HETATM  121  H62 UNL     1      -4.869   7.826   1.354  1.00  0.00           H  
HETATM  122  H63 UNL     1      -3.893   7.261  -0.020  1.00  0.00           H  
HETATM  123  H64 UNL     1      -3.037   8.096   1.381  1.00  0.00           H  
HETATM  124  H65 UNL     1      -4.691  -3.082  -1.781  1.00  0.00           H  
HETATM  125  H66 UNL     1      -3.738  -2.571  -3.779  1.00  0.00           H  
HETATM  126  H67 UNL     1      -7.020  -1.649  -3.085  1.00  0.00           H  
HETATM  127  H68 UNL     1      -6.875  -3.747  -3.805  1.00  0.00           H  
HETATM  128  H69 UNL     1      -8.233  -1.953  -1.138  1.00  0.00           H  
HETATM  129  H70 UNL     1      -7.113  -5.437   1.495  1.00  0.00           H  
HETATM  130  H71 UNL     1      -8.193  -6.222   0.235  1.00  0.00           H  
HETATM  131  H72 UNL     1      -8.903  -5.434   1.726  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   63   64
CONECT    6    7   55   65
CONECT    7    8
CONECT    8    9   51   66
CONECT    9   10
CONECT   10   11   42   67
CONECT   11   12   68   69
CONECT   12   13   14   40
CONECT   13   70   71   72
CONECT   14   15   36   73
CONECT   15   16   17   74
CONECT   16   75
CONECT   17   18   18   76
CONECT   18   19   33
CONECT   19   20   36   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   33   82
CONECT   23   24
CONECT   24   25   31   83
CONECT   25   26
CONECT   26   27   84   85
CONECT   27   28   29   86
CONECT   28   87
CONECT   29   30   31   88
CONECT   30   89
CONECT   31   32   90
CONECT   32   91
CONECT   33   34   35
CONECT   34   92   93   94
CONECT   35   95   96   97
CONECT   36   37   38
CONECT   37   98   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41   42
CONECT   41  105  106  107
CONECT   42   43  108
CONECT   43   44   45  109
CONECT   44  110  111  112
CONECT   45   46  113  114
CONECT   46   47  115  116
CONECT   47   48   48  117
CONECT   48   49   50
CONECT   49  118  119  120
CONECT   50  121  122  123
CONECT   51   52   53  124
CONECT   52  125
CONECT   53   54   55  126
CONECT   54  127
CONECT   55   56  128
CONECT   56   57
CONECT   57   58   59   59
CONECT   58  129  130  131
END

HMDB0034597
     RDKit          3D
Hebevinoside VII
131136  0  0  0  0  0  0  0  0999 V2000
   -8.0056   -2.7911    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -1.8830    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6771   -0.6880    2.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -2.4053    1.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.6281    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -1.1039   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524   -0.3090   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -0.8779   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -0.8052   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -0.1011   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -0.9111   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.4091   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -1.0747    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -0.7352   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.7055    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -1.2295    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -2.0113    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -1.1423   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.1476   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    1.1699    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    1.0626   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -0.2989   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -0.3799    0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -0.4973    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0234   -1.7383    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   -2.0859   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9724   -0.9402   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2556   -1.4877   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    0.1179    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    1.2027    0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802    0.5584    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798    1.7958    0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -1.4605   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-3-O-beta-D-Xylopyranoside-16-O-(4,6-di-O-acetyl)-beta-D-glucopyranoside	HMDB
[3-(Acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₅H₇₂O₁₄

Average Molecular Weight

837.0448

Monoisotopic Molecular Weight

836.492207012

IUPAC Name

[3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

101770-14-3

SMILES

CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O

InChI Identifier

InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-30(57-41-37(53)35(51)38(56-25(5)47)31(58-41)21-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-36(52)34(50)29(49)20-55-40/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3

InChI Key

HXQKCVLHJXCOGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
7-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034597)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034597)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034597)

Source

Endogenous

Endogenous (HMDB: HMDB0034597)

Plant

Plant (HMDB: HMDB0034597)

Animal

Animal (HMDB: HMDB0034597)

Exogenous

Food

Food (HMDB: HMDB0034597)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0034597)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034597)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034597)

Lipid metabolism pathway (HMDB: HMDB0034597)

Cellular process

Cell signaling (HMDB: HMDB0034597)

Biochemical process

Lipid transport (HMDB: HMDB0034597)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034597)

Molecular messenger

Signaling molecule (HMDB: HMDB0034597)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034597)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.26	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	215.01 m³·mol⁻¹	ChemAxon
Polarizability	92.52 Å³	ChemAxon
Number of Rings	6	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]-	321.966	30932474
DeepCCS	[M+Na]+	296.381	30932474
AllCCS	[M+H]+	284.3	32859911
AllCCS	[M+H-H2O]+	284.1	32859911
AllCCS	[M+NH4]+	284.4	32859911
AllCCS	[M+Na]+	284.4	32859911
AllCCS	[M-H]-	243.5	32859911
AllCCS	[M+Na-2H]-	249.9	32859911
AllCCS	[M+HCOO]-	256.9	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.	7.65 minutes	32390414
Predicted by Siyang on May 30, 2022	17.6394 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	93.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4350.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	140.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	715.2 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	827.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	157.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1483.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	813.8 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	2121.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	544.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	616.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	145.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	161.7 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hebevinoside VII	CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O	4023.1	Standard polar	33892256
Hebevinoside VII	CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O	4745.6	Standard non polar	33892256
Hebevinoside VII	CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O	5488.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 10V, Positive-QTOF	splash10-05tu-1000496660-28c0bed2b72cb17d4899	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 20V, Positive-QTOF	splash10-0a4l-0100954200-9450bb7fbff637819b04	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 40V, Positive-QTOF	splash10-0a4i-1110912000-6484486ee329e46d9f40	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 10V, Negative-QTOF	splash10-052u-9200132440-f4a897d416cdd5c73d5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 20V, Negative-QTOF	splash10-0a4r-9100242200-3d0126db9f8fd1357614	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 40V, Negative-QTOF	splash10-0a4i-9100610000-d929b7d0503a36c87e86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 10V, Negative-QTOF	splash10-000i-1000000390-3994f5ac4252713ae239	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 20V, Negative-QTOF	splash10-0a4i-9100001310-94a05ac4f4eadd54b759	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 40V, Negative-QTOF	splash10-0a4l-9100000300-9b865a16c6bc1f6381b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 10V, Positive-QTOF	splash10-000i-0000735290-08bcfa313fc94d45c6a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 20V, Positive-QTOF	splash10-00di-2000920010-e3ccfd556714b42ec282	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VII 40V, Positive-QTOF	splash10-0209-3400900010-e422eaf4ddbfaf5d00db	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013113

KNApSAcK ID

C00023922

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

73818330

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 Hebevinoside VII (HMDB0034597)

MOL for HMDB0034597 (Hebevinoside VII)

3D MOL for HMDB0034597 (Hebevinoside VII)

3D SDF for HMDB0034597 (Hebevinoside VII)

3D-SDF for HMDB0034597 (Hebevinoside VII)

PDB for HMDB0034597 (Hebevinoside VII)

3D PDB for HMDB0034597 (Hebevinoside VII)

SMILES for HMDB0034597 (Hebevinoside VII)

INCHI for HMDB0034597 (Hebevinoside VII)

Structure for HMDB0034597 (Hebevinoside VII)

3D Structure for HMDB0034597 (Hebevinoside VII)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra