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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:28:29 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034596

Secondary Accession Numbers

HMDB34596

Metabolite Identification

Common Name

Hebevinoside VI

Description

Hebevinoside VI 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 VI.

Structure

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

  Mrv0541 05061307562D          

 53 58  0  0  0  0            999 V2000
   -3.6137    4.9299    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
    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
   -2.2901    4.3915    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
    0.3228   -0.4462    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
   -2.7965    5.0428    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
    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
   -1.0838   -0.1947    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
    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
    1.0988   -0.1659    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
   -1.2290   -1.0068    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
    5.8029    1.0634    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
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 23 22  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  4  1  0  0  0  0
 38  5  1  0  0  0  0
 38 23  1  0  0  0  0
 38 28  1  0  0  0  0
 39  6  1  0  0  0  0
 39 14  1  0  0  0  0
 39 22  1  0  0  0  0
 39 35  1  0  0  0  0
 40  7  1  0  0  0  0
 40 15  1  0  0  0  0
 40 29  1  0  0  0  0
 41  8  1  0  0  0  0
 41 17  1  0  0  0  0
 41 35  1  0  0  0  0
 41 40  1  0  0  0  0
 42 18  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 19  1  0  0  0  0
 50 36  1  0  0  0  0
 51 26  1  0  0  0  0
 51 37  1  0  0  0  0
 52 27  1  0  0  0  0
 52 37  1  0  0  0  0
 53 28  1  0  0  0  0
 53 36  1  0  0  0  0
M  END

HMDB0034596
     RDKit          3D
Hebevinoside VI
121126  0  0  0  0  0  0  0  0999 V2000
   -8.4100    4.3683   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9725    4.1841    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    5.3129    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3801    3.0410   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    2.8149    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.7108    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    1.3465    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.2488    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.0507    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -0.0507   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -0.0084   -1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -1.2112   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7837   -2.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -3.0248   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -4.0855   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -4.0685   -1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -3.2835   -2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000   -4.2111   -2.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821   -1.9361   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297   -2.1254   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.1190   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661   -1.6639    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1343   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    0.8119   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.1124   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.3694   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    1.5046   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    2.7751   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    1.4428   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.4416    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.8061    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.8333   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -1.9046   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -0.6574   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.9691    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441   -0.5730   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -1.7444   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -2.5212    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392   -1.8004    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733   -2.5253    2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720   -0.4257    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -0.5293    2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992    0.2498    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498    1.5894    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.3381    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -0.2296    2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    1.6436    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.6542    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -2.0964   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.3629    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.2165    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.9488    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    2.1885    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    3.8908    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073    5.4439   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7359    3.9560   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8716    6.1637    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    5.0301    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    5.6498   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    2.2172   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    2.5872   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    3.7389    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679    2.1452    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    0.8442    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    2.2793    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    0.5602    3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.7333    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    0.1000    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    2.0459   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -1.0551   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -1.8970   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -3.2148   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -5.1094   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -4.0269   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -4.6588   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -3.6591   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236   -4.3724   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033   -1.3976   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6008   -3.0349   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -0.0782   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292   -1.2812    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.2500   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.1329   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.9966   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    2.1743   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    2.0936   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.1999   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.5592   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    3.3811   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.3589   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.2219    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.6557   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.8467   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -2.3900   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -2.6409    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.1404   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -0.0938   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329   -3.3338   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555   -3.0132    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750   -1.6075    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815   -2.4940    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    0.0827    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636   -1.4049    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    0.1299   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    1.9805   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    0.1555    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.1794    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -1.3180    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.3684    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.0226    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    1.5533    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061307562D          

 53 58  0  0  0  0            999 V2000
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   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
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 20  1  1  0  0  0  0
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 38 23  1  0  0  0  0
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 39  6  1  0  0  0  0
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 39 22  1  0  0  0  0
 39 35  1  0  0  0  0
 40  7  1  0  0  0  0
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 40 29  1  0  0  0  0
 41  8  1  0  0  0  0
 41 17  1  0  0  0  0
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 42 18  1  0  0  0  0
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 45 30  1  0  0  0  0
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 50 19  1  0  0  0  0
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 52 27  1  0  0  0  0
 52 37  1  0  0  0  0
 53 28  1  0  0  0  0
 53 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034596

> <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(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)29-26(51-37-34(49)32(47)31(46)27(18-42)52-37)17-41(8)35-24(43)16-23-22(39(35,6)14-15-40(29,41)7)12-13-28(38(23,4)5)53-36-33(48)30(45)25(44)19-50-36/h10,16,21-22,24-37,42-49H,9,11-15,17-19H2,1-8H3

> <INCHI_KEY>
MPXQWAXHGMPSTR-UHFFFAOYSA-N

> <FORMULA>
C41H68O12

> <MOLECULAR_WEIGHT>
752.9714

> <EXACT_MASS>
752.47107764

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.92367924229451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[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}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.377371862333332

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459621233287617

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92700866678085

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6146484091294621

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
196.70640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[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}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034596
     RDKit          3D
Hebevinoside VI
121126  0  0  0  0  0  0  0  0999 V2000
   -8.4100    4.3683   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9725    4.1841    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    5.3129    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3801    3.0410   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    2.8149    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.7108    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    1.3465    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.2488    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.0507    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -0.0507   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -0.0084   -1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -1.2112   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7837   -2.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -3.0248   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -4.0855   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -4.0685   -1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -3.2835   -2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000   -4.2111   -2.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821   -1.9361   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297   -2.1254   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.1190   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661   -1.6639    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1343   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    0.8119   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.1124   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.3694   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    1.5046   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    2.7751   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    1.4428   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.4416    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.8061    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.8333   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -1.9046   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -0.6574   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.9691    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441   -0.5730   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -1.7444   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -2.5212    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392   -1.8004    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733   -2.5253    2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720   -0.4257    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -0.5293    2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992    0.2498    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498    1.5894    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.3381    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -0.2296    2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    1.6436    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.6542    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -2.0964   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.3629    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.2165    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.9488    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    2.1885    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    3.8908    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073    5.4439   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7359    3.9560   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1198   -4.0269   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -4.6588   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7236   -4.3724   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033   -1.3976   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6008   -3.0349   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2208    2.1743   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    2.0936   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.1999   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.5592   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    3.3811   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.3589   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.2219    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.6557   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.8467   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -2.3900   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -2.6409    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.1404   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -0.0938   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329   -3.3338   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555   -3.0132    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750   -1.6075    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815   -2.4940    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    0.0827    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636   -1.4049    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    0.1299   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    1.9805   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    0.1555    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.1794    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -1.3180    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.3684    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.0226    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    1.5533    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -2.3151   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.4670   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.7822    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.5559    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.2038    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    0.0290    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -1.1060    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.9900    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.3520    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    3.0827    1.0462 H   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      -6.746   9.202   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       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.220   9.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.051  -0.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.649   0.106   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   38                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   10   11                                                       
CONECT   10    9   20                                                       
CONECT   11    9   21                                                       
CONECT   12   13   22                                                       
CONECT   13   12   28                                                       
CONECT   14   15   39                                                       
CONECT   15   14   40                                                       
CONECT   16   23   24                                                       
CONECT   17   26   41                                                       
CONECT   18   27   42                                                       
CONECT   19   25   50                                                       
CONECT   20    1    2   10                                                  
CONECT   21    3   11   29                                                  
CONECT   22   12   23   39                                                  
CONECT   23   16   22   38                                                  
CONECT   24   16   35   43                                                  
CONECT   25   19   30   44                                                  
CONECT   26   17   29   51                                                  
CONECT   27   18   31   52                                                  
CONECT   28   13   38   53                                                  
CONECT   29   21   26   40                                                  
CONECT   30   25   33   45                                                  
CONECT   31   27   32   46                                                  
CONECT   32   31   34   47                                                  
CONECT   33   30   36   48                                                  
CONECT   34   32   37   49                                                  
CONECT   35   24   39   41                                                  
CONECT   36   33   50   53                                                  
CONECT   37   34   51   52                                                  
CONECT   38    4    5   23   28                                             
CONECT   39    6   14   22   35                                             
CONECT   40    7   15   29   41                                             
CONECT   41    8   17   35   40                                             
CONECT   42   18                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   19   36                                                       
CONECT   51   26   37                                                       
CONECT   52   27   37                                                       
CONECT   53   28   36                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0034596
HETATM    1  C1  UNL     1      -8.410   4.368  -0.130  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.972   4.184   0.131  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.185   5.313   0.681  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.380   3.041  -0.111  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.916   2.815   0.142  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.824   1.711   1.146  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.409   1.347   1.549  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.568   0.249   2.562  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.601   1.051   0.378  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.881  -0.051  -0.528  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.976  -0.008  -1.344  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.694  -1.211  -1.441  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.537  -1.784  -2.675  1.00  0.00           O  
HETATM   14  C12 UNL     1      -5.027  -3.025  -2.896  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.026  -4.086  -2.521  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.657  -4.069  -1.201  1.00  0.00           O  
HETATM   17  C14 UNL     1      -6.293  -3.283  -2.087  1.00  0.00           C  
HETATM   18  O4  UNL     1      -7.100  -4.211  -2.703  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.982  -1.936  -1.951  1.00  0.00           C  
HETATM   20  O5  UNL     1      -8.230  -2.125  -1.391  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.114  -1.119  -1.007  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.266  -1.664   0.274  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.591  -0.134  -1.411  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.600   0.812  -0.781  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.848   2.112  -1.560  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.847   0.369  -0.947  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.778   1.505  -1.202  1.00  0.00           C  
HETATM   28  O7  UNL     1       1.325   2.775  -0.957  1.00  0.00           O  
HETATM   29  C22 UNL     1       3.083   1.443  -0.482  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.569   0.442   0.148  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.783  -0.806   0.194  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.479  -1.833  -0.674  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.937  -1.905  -0.318  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.657  -0.657  -0.030  1.00  0.00           C  
HETATM   35  O8  UNL     1       6.904  -0.969   0.502  1.00  0.00           O  
HETATM   36  C28 UNL     1       7.944  -0.573  -0.342  1.00  0.00           C  
HETATM   37  O9  UNL     1       8.588  -1.744  -0.779  1.00  0.00           O  
HETATM   38  C29 UNL     1       8.996  -2.521   0.301  1.00  0.00           C  
HETATM   39  C30 UNL     1       9.839  -1.800   1.301  1.00  0.00           C  
HETATM   40  O10 UNL     1       9.873  -2.525   2.488  1.00  0.00           O  
HETATM   41  C31 UNL     1       9.272  -0.426   1.672  1.00  0.00           C  
HETATM   42  O11 UNL     1       8.066  -0.529   2.329  1.00  0.00           O  
HETATM   43  C32 UNL     1       8.999   0.250   0.330  1.00  0.00           C  
HETATM   44  O12 UNL     1       8.750   1.589   0.423  1.00  0.00           O  
HETATM   45  C33 UNL     1       4.893   0.338   0.828  1.00  0.00           C  
HETATM   46  C34 UNL     1       4.652  -0.230   2.221  1.00  0.00           C  
HETATM   47  C35 UNL     1       5.574   1.644   0.983  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.319  -0.654   0.015  1.00  0.00           C  
HETATM   49  C37 UNL     1       0.893  -2.096  -0.290  1.00  0.00           C  
HETATM   50  C38 UNL     1       0.768  -0.363   1.428  1.00  0.00           C  
HETATM   51  C39 UNL     1      -0.712  -0.217   1.460  1.00  0.00           C  
HETATM   52  C40 UNL     1      -1.088   0.949   0.604  1.00  0.00           C  
HETATM   53  C41 UNL     1      -0.706   2.188   1.359  1.00  0.00           C  
HETATM   54  H1  UNL     1      -9.051   3.891   0.658  1.00  0.00           H  
HETATM   55  H2  UNL     1      -8.707   5.444  -0.134  1.00  0.00           H  
HETATM   56  H3  UNL     1      -8.736   3.956  -1.103  1.00  0.00           H  
HETATM   57  H4  UNL     1      -6.872   6.164   0.850  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.642   5.030   1.613  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.398   5.650  -0.051  1.00  0.00           H  
HETATM   60  H7  UNL     1      -6.958   2.217  -0.511  1.00  0.00           H  
HETATM   61  H8  UNL     1      -4.492   2.587  -0.851  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.467   3.739   0.577  1.00  0.00           H  
HETATM   63  H10 UNL     1      -5.268   2.145   2.108  1.00  0.00           H  
HETATM   64  H11 UNL     1      -5.443   0.844   0.936  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.024   2.279   2.035  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.067   0.560   3.501  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.219  -0.733   2.290  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.644   0.100   2.881  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.647   2.046  -0.222  1.00  0.00           H  
HETATM   70  H17 UNL     1      -2.875  -1.055  -0.047  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.152  -1.897  -0.723  1.00  0.00           H  
HETATM   72  H19 UNL     1      -5.241  -3.215  -3.994  1.00  0.00           H  
HETATM   73  H20 UNL     1      -4.463  -5.109  -2.722  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.120  -4.027  -3.192  1.00  0.00           H  
HETATM   75  H22 UNL     1      -4.260  -4.659  -0.689  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.991  -3.659  -1.100  1.00  0.00           H  
HETATM   77  H24 UNL     1      -6.724  -4.372  -3.622  1.00  0.00           H  
HETATM   78  H25 UNL     1      -7.003  -1.398  -2.923  1.00  0.00           H  
HETATM   79  H26 UNL     1      -8.601  -3.035  -1.537  1.00  0.00           H  
HETATM   80  H27 UNL     1      -6.502  -0.078  -0.974  1.00  0.00           H  
HETATM   81  H28 UNL     1      -7.129  -1.281   0.634  1.00  0.00           H  
HETATM   82  H29 UNL     1      -1.960   0.250  -2.420  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.304  -1.133  -1.609  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.928   2.997  -0.946  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.221   2.174  -2.480  1.00  0.00           H  
HETATM   86  H33 UNL     1      -1.876   2.094  -2.065  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.796  -0.200  -1.937  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.104   1.559  -2.293  1.00  0.00           H  
HETATM   89  H36 UNL     1       1.932   3.381  -0.511  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.709   2.359  -0.493  1.00  0.00           H  
HETATM   91  H38 UNL     1       2.923  -1.222   1.249  1.00  0.00           H  
HETATM   92  H39 UNL     1       3.363  -1.656  -1.760  1.00  0.00           H  
HETATM   93  H40 UNL     1       3.093  -2.847  -0.479  1.00  0.00           H  
HETATM   94  H41 UNL     1       5.444  -2.390  -1.205  1.00  0.00           H  
HETATM   95  H42 UNL     1       5.120  -2.641   0.519  1.00  0.00           H  
HETATM   96  H43 UNL     1       5.843  -0.140  -1.009  1.00  0.00           H  
HETATM   97  H44 UNL     1       7.538  -0.094  -1.231  1.00  0.00           H  
HETATM   98  H45 UNL     1       9.633  -3.334  -0.133  1.00  0.00           H  
HETATM   99  H46 UNL     1       8.156  -3.013   0.811  1.00  0.00           H  
HETATM  100  H47 UNL     1      10.875  -1.608   0.930  1.00  0.00           H  
HETATM  101  H48 UNL     1      10.781  -2.494   2.882  1.00  0.00           H  
HETATM  102  H49 UNL     1      10.055   0.083   2.236  1.00  0.00           H  
HETATM  103  H50 UNL     1       7.864  -1.405   2.697  1.00  0.00           H  
HETATM  104  H51 UNL     1       9.934   0.130  -0.261  1.00  0.00           H  
HETATM  105  H52 UNL     1       8.806   1.980  -0.472  1.00  0.00           H  
HETATM  106  H53 UNL     1       5.450   0.155   2.910  1.00  0.00           H  
HETATM  107  H54 UNL     1       3.685   0.179   2.608  1.00  0.00           H  
HETATM  108  H55 UNL     1       4.716  -1.318   2.246  1.00  0.00           H  
HETATM  109  H56 UNL     1       4.824   2.368   1.389  1.00  0.00           H  
HETATM  110  H57 UNL     1       6.063   2.023   0.071  1.00  0.00           H  
HETATM  111  H58 UNL     1       6.354   1.553   1.766  1.00  0.00           H  
HETATM  112  H59 UNL     1      -0.157  -2.315  -0.037  1.00  0.00           H  
HETATM  113  H60 UNL     1       1.251  -2.467  -1.244  1.00  0.00           H  
HETATM  114  H61 UNL     1       1.389  -2.782   0.480  1.00  0.00           H  
HETATM  115  H62 UNL     1       1.303   0.556   1.752  1.00  0.00           H  
HETATM  116  H63 UNL     1       1.091  -1.204   2.072  1.00  0.00           H  
HETATM  117  H64 UNL     1      -0.974   0.029   2.519  1.00  0.00           H  
HETATM  118  H65 UNL     1      -1.198  -1.106   1.089  1.00  0.00           H  
HETATM  119  H66 UNL     1      -1.079   1.990   2.417  1.00  0.00           H  
HETATM  120  H67 UNL     1       0.358   2.352   1.515  1.00  0.00           H  
HETATM  121  H68 UNL     1      -1.256   3.083   1.046  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4    4
CONECT    3   57   58   59
CONECT    4    5   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8    9   65
CONECT    8   66   67   68
CONECT    9   10   52   69
CONECT   10   11   23   70
CONECT   11   12
CONECT   12   13   21   71
CONECT   13   14
CONECT   14   15   17   72
CONECT   15   16   73   74
CONECT   16   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   21   78
CONECT   20   79
CONECT   21   22   80
CONECT   22   81
CONECT   23   24   82   83
CONECT   24   25   26   52
CONECT   25   84   85   86
CONECT   26   27   48   87
CONECT   27   28   29   88
CONECT   28   89
CONECT   29   30   30   90
CONECT   30   31   45
CONECT   31   32   48   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   45   96
CONECT   35   36
CONECT   36   37   43   97
CONECT   37   38
CONECT   38   39   98   99
CONECT   39   40   41  100
CONECT   40  101
CONECT   41   42   43  102
CONECT   42  103
CONECT   43   44  104
CONECT   44  105
CONECT   45   46   47
CONECT   46  106  107  108
CONECT   47  109  110  111
CONECT   48   49   50
CONECT   49  112  113  114
CONECT   50   51  115  116
CONECT   51   52  117  118
CONECT   52   53
CONECT   53  119  120  121
END

HMDB0034596
     RDKit          3D
Hebevinoside VI
121126  0  0  0  0  0  0  0  0999 V2000
   -8.4100    4.3683   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9725    4.1841    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    5.3129    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3801    3.0410   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    2.8149    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.7108    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    1.3465    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.2488    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.0507    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -0.0507   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -0.0084   -1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -1.2112   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7837   -2.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -3.0248   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -4.0855   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -4.0685   -1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -3.2835   -2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000   -4.2111   -2.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821   -1.9361   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297   -2.1254   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.1190   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661   -1.6639    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1343   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    0.8119   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.1124   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.3694   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    1.5046   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    2.7751   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    1.4428   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.4416    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.8061    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.8333   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -1.9046   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -0.6574   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.9691    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441   -0.5730   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -1.7444   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -2.5212    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392   -1.8004    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733   -2.5253    2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720   -0.4257    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -0.5293    2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992    0.2498    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498    1.5894    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.3381    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -0.2296    2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    1.6436    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.6542    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -2.0964   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.3629    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.2165    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.9488    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    2.1885    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510    3.8908    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073    5.4439   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7359    3.9560   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8716    6.1637    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    5.0301    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    5.6498   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    2.2172   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    2.5872   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    3.7389    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679    2.1452    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    0.8442    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    2.2793    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    0.5602    3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.7333    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    0.1000    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    2.0459   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -1.0551   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -1.8970   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -3.2148   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -5.1094   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -4.0269   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -4.6588   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -3.6591   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236   -4.3724   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033   -1.3976   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6008   -3.0349   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -0.0782   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292   -1.2812    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.2500   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.1329   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.9966   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    2.1743   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    2.0936   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.1999   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.5592   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    3.3811   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.3589   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.2219    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.6557   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.8467   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -2.3900   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -2.6409    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.1404   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -0.0938   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329   -3.3338   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555   -3.0132    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750   -1.6075    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815   -2.4940    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    0.0827    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636   -1.4049    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    0.1299   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    1.9805   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    0.1555    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.1794    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -1.3180    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.3684    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.0226    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    1.5533    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -2.3151   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.4670   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.7822    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.5559    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.2038    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    0.0290    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -1.1060    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.9900    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.3520    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    3.0827    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 53121  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-3-O-beta-D-Xylopyranoside-16-O-beta-D-glucopyranoside	HMDB

Chemical Formula

C₄₁H₆₈O₁₂

Average Molecular Weight

752.9714

Monoisotopic Molecular Weight

752.47107764

IUPAC Name

2-{[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}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[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}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

101365-08-6

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(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)29-26(51-37-34(49)32(47)31(46)27(18-42)52-37)17-41(8)35-24(43)16-23-22(39(35,6)14-15-40(29,41)7)12-13-28(38(23,4)5)53-36-33(48)30(45)25(44)19-50-36/h10,16,21-22,24-37,42-49H,9,11-15,17-19H2,1-8H3

InChI Key

MPXQWAXHGMPSTR-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
Hydroxysteroid
7-hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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: HMDB0034596)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034596)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034596)

Source

Endogenous

Endogenous (HMDB: HMDB0034596)

Plant

Plant (HMDB: HMDB0034596)

Animal

Animal (HMDB: HMDB0034596)

Exogenous

Food

Food (HMDB: HMDB0034596)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0034596)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034596)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034596)

Lipid metabolism pathway (HMDB: HMDB0034596)

Cellular process

Cell signaling (HMDB: HMDB0034596)

Biochemical process

Lipid transport (HMDB: HMDB0034596)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034596)

Molecular messenger

Signaling molecule (HMDB: HMDB0034596)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034596)

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	0.083 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	196.71 m³·mol⁻¹	ChemAxon
Polarizability	83.92 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
DarkChem	[M+H]+	268.064	31661259
DarkChem	[M-H]-	249.146	31661259
DeepCCS	[M-2H]-	306.334	30932474
DeepCCS	[M+Na]+	280.779	30932474
AllCCS	[M+H]+	267.6	32859911
AllCCS	[M+H-H2O]+	267.2	32859911
AllCCS	[M+NH4]+	267.9	32859911
AllCCS	[M+Na]+	267.9	32859911
AllCCS	[M-H]-	235.7	32859911
AllCCS	[M+Na-2H]-	241.5	32859911
AllCCS	[M+HCOO]-	247.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hebevinoside VI	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(CO)C(O)C(O)C1O	3598.5	Standard polar	33892256
Hebevinoside VI	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(CO)C(O)C(O)C1O	4843.6	Standard non polar	33892256
Hebevinoside VI	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(CO)C(O)C(O)C1O	5395.8	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 - Hebevinoside VI GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside VI GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 10V, Positive-QTOF	splash10-0fki-0100396700-6d0331b1d28d57b202f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 20V, Positive-QTOF	splash10-0ab9-0200954000-72b6628ae4f0249b4aba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 40V, Positive-QTOF	splash10-0a4i-1210911000-2d30c0a1fd6a89cac7b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 10V, Negative-QTOF	splash10-0udi-1300266900-07be4e6ac7960c0bfa53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 20V, Negative-QTOF	splash10-0fer-1500696200-069d1d5415b469217c19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 40V, Negative-QTOF	splash10-0a4i-4200910000-8818d90b28214b4a6194	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 10V, Negative-QTOF	splash10-0udi-0000002900-44b99b20515170be82cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 20V, Negative-QTOF	splash10-0ug0-5100129200-bf3c2ec6c5c03f7adebd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 40V, Negative-QTOF	splash10-0a4l-9000006100-6a9c37919a881a7a6681	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 10V, Positive-QTOF	splash10-0uk9-0100546900-4045c4a1465e82ac0df1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 20V, Positive-QTOF	splash10-0fmi-2100910200-dc48559bcc216b25ff89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside VI 40V, Positive-QTOF	splash10-002b-9500501100-f9cfe5de82ab6550bfcc	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

FDB013112

KNApSAcK ID

C00006106

Chemspider ID

26503949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463124

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 VI (HMDB0034596)

MOL for HMDB0034596 (Hebevinoside VI)

3D MOL for HMDB0034596 (Hebevinoside VI)

3D SDF for HMDB0034596 (Hebevinoside VI)

3D-SDF for HMDB0034596 (Hebevinoside VI)

PDB for HMDB0034596 (Hebevinoside VI)

3D PDB for HMDB0034596 (Hebevinoside VI)

SMILES for HMDB0034596 (Hebevinoside VI)

INCHI for HMDB0034596 (Hebevinoside VI)

Structure for HMDB0034596 (Hebevinoside VI)

3D Structure for HMDB0034596 (Hebevinoside VI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra