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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:28:57 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034601

Secondary Accession Numbers

HMDB34601

Metabolite Identification

Common Name

Hebevinoside XI

Description

Hebevinoside XI 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. Hebevinoside XI is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061307562D          

 60 65  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
   -3.5568   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -2.3507    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
    2.3029    0.2376    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
   -2.4904    0.0569    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
   -3.4116   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.5386    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
    6.8953    0.1422    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
    0.1278    2.5220    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
    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
   -0.3079    0.0856    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
   -0.1626    0.8978    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
   -4.0423   -0.5037    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
    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
    0.3228   -0.4462    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
    0.6133    1.1781    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
   -2.6356   -0.7553    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
   -1.5693    1.1493    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
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  2  0  0  0  0
 24  3  1  0  0  0  0
 24 14  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 28 27  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 34 24  1  0  0  0  0
 34 31  1  0  0  0  0
 35 29  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 32  1  0  0  0  0
 39 36  1  0  0  0  0
 40 30  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43  6  1  0  0  0  0
 43  7  1  0  0  0  0
 43 28  1  0  0  0  0
 43 33  1  0  0  0  0
 44  8  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 44 40  1  0  0  0  0
 45  9  1  0  0  0  0
 45 18  1  0  0  0  0
 45 34  1  0  0  0  0
 46 10  1  0  0  0  0
 46 20  1  0  0  0  0
 46 40  1  0  0  0  0
 46 45  1  0  0  0  0
 47 25  2  0  0  0  0
 48 26  2  0  0  0  0
 49 29  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 37  1  0  0  0  0
 53 38  1  0  0  0  0
 54 11  1  0  0  0  0
 54 30  1  0  0  0  0
 55 22  1  0  0  0  0
 55 25  1  0  0  0  0
 56 21  1  0  0  0  0
 56 41  1  0  0  0  0
 57 26  1  0  0  0  0
 57 39  1  0  0  0  0
 58 31  1  0  0  0  0
 58 42  1  0  0  0  0
 59 32  1  0  0  0  0
 59 42  1  0  0  0  0
 60 33  1  0  0  0  0
 60 41  1  0  0  0  0
M  END

HMDB0034601
     RDKit          3D
Hebevinoside XI
134139  0  0  0  0  0  0  0  0999 V2000
    3.0162   -1.6646    4.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -1.7658    3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -0.6257    2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.1339    2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.0511    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.9373   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.0855   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.5188   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.3120   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.4442   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    2.7433   -2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    3.1059   -1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    2.1716   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3465    2.1256   -3.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    0.9525   -3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.1468   -4.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    2.6443   -5.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    3.0245   -3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    4.3463   -3.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    0.6794    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    1.7021    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -0.3891    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.7403    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -2.9300    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -2.1976   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.9764    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.1904    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -3.0048    2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.8088    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -2.4334    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -2.3915    3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -3.6773    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -4.9438    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -6.1064    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -6.7284   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -7.9054   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -6.3291   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.3195    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.1983    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.0744    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    2.3289    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    2.3941   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    3.2857   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    4.6181   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    5.6201   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    7.0116   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    5.2993   -3.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440    2.8644   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770    4.2377   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823    5.2095   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310    6.6571   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3250    4.8472   -1.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    2.0985    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663    1.8219    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    0.7746    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    0.1471    1.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    0.1466    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.8936    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -0.4470    3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.8183    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -0.7517    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.5586    5.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.5724    4.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    0.0085    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.8024    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -1.6445   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -0.7140   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    0.7278   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    1.1954   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.3337   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.3390   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    3.4588   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    2.5131   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    1.1546   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    2.9642   -3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    1.0876   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    1.0968   -4.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    3.4855   -5.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    2.8453   -4.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    4.4199   -3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    1.2055    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    2.3656    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    2.2818    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    0.0563    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071   -1.1770    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -0.8793   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -2.7347    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -3.6217    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -3.5299    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -2.9857   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -1.4835   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -3.9096    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -3.2535   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -3.0538    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -4.0715    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -2.5465    3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.8546    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -1.6651    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -2.4401    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -1.5151    3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.3672    3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686   -3.9430    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -3.5977   -0.0273 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>
HMDB0034601

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-31(58-42-38(53)36(51)39(57-26(5)48)32(59-42)22-55-25(4)47)20-46(10)40-30(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-37(52)35(50)29(49)21-56-41/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3

> <INCHI_KEY>
BDIZCZITXGMZCF-UHFFFAOYSA-N

> <FORMULA>
C46H74O14

> <MOLECULAR_WEIGHT>
851.0714

> <EXACT_MASS>
850.507857076

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
94.40650483222223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-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>
4.36

> <JCHEM_LOGP>
3.9027491866666644

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.519702284940788

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.957518704557598

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580626108707

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999995

> <JCHEM_REFRACTIVITY>
219.76059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-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

$$$$

HMDB0034601
     RDKit          3D
Hebevinoside XI
134139  0  0  0  0  0  0  0  0999 V2000
    3.0162   -1.6646    4.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -1.7658    3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -0.6257    2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.1339    2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.0511    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.9373   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.0855   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.5188   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.3120   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.4442   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    2.7433   -2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    3.1059   -1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    2.1716   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3465    2.1256   -3.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    0.9525   -3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.1468   -4.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    2.6443   -5.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    3.0245   -3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    4.3463   -3.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    0.6794    0.1923 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      -6.639  -3.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.388  -4.388   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       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
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HETATM   16  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
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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       0.603  -0.833   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       1.145   2.199   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.929   2.145   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   43                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   54                                                            
CONECT   12   13   14                                                       
CONECT   13   12   23                                                       
CONECT   14   12   24                                                       
CONECT   15   16   27                                                       
CONECT   16   15   33                                                       
CONECT   17   18   44                                                       
CONECT   18   17   45                                                       
CONECT   19   28   30                                                       
CONECT   20   31   46                                                       
CONECT   21   29   56                                                       
CONECT   22   32   55                                                       
CONECT   23    1    2   13                                                  
CONECT   24    3   14   34                                                  
CONECT   25    4   47   55                                                  
CONECT   26    5   48   57                                                  
CONECT   27   15   28   44                                                  
CONECT   28   19   27   43                                                  
CONECT   29   21   35   49                                                  
CONECT   30   19   40   54                                                  
CONECT   31   20   34   58                                                  
CONECT   32   22   39   59                                                  
CONECT   33   16   43   60                                                  
CONECT   34   24   31   45                                                  
CONECT   35   29   37   50                                                  
CONECT   36   38   39   51                                                  
CONECT   37   35   41   52                                                  
CONECT   38   36   42   53                                                  
CONECT   39   32   36   57                                                  
CONECT   40   30   44   46                                                  
CONECT   41   37   56   60                                                  
CONECT   42   38   58   59                                                  
CONECT   43    6    7   28   33                                             
CONECT   44    8   17   27   40                                             
CONECT   45    9   18   34   46                                             
CONECT   46   10   20   40   45                                             
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   29                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   11   30                                                       
CONECT   55   22   25                                                       
CONECT   56   21   41                                                       
CONECT   57   26   39                                                       
CONECT   58   31   42                                                       
CONECT   59   32   42                                                       
CONECT   60   33   41                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0034601
HETATM    1  C1  UNL     1       3.016  -1.665   4.572  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.862  -1.766   3.206  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.237  -0.626   2.727  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.407   0.134   2.093  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.660  -0.051   0.815  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.923  -0.937  -0.123  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.347  -0.085  -1.212  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.519   0.519  -1.960  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.443   1.312  -1.103  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.639   1.444  -1.852  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.985   2.743  -2.109  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.262   3.106  -1.677  1.00  0.00           O  
HETATM   13  C10 UNL     1       8.218   2.172  -2.074  1.00  0.00           C  
HETATM   14  C11 UNL     1       8.347   2.126  -3.560  1.00  0.00           C  
HETATM   15  O4  UNL     1       9.024   0.952  -3.912  1.00  0.00           O  
HETATM   16  C12 UNL     1       7.031   2.147  -4.297  1.00  0.00           C  
HETATM   17  O5  UNL     1       7.247   2.644  -5.578  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.008   3.024  -3.623  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.444   4.346  -3.757  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.828   0.679   0.192  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.323   1.702   1.176  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.912  -0.389   0.011  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.836  -1.740   0.618  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.605  -2.930   1.099  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.755  -2.198  -0.279  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.245  -2.976   0.543  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.913  -2.190   1.649  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.811  -3.005   2.893  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.272  -1.809   1.215  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.508  -2.433   1.623  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.784  -2.391   3.145  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.055  -3.677   1.054  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.264  -4.944   1.185  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.970  -6.106   0.574  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.412  -6.728  -0.448  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.122  -7.905  -1.067  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.115  -6.329  -1.042  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.420  -0.320   1.422  1.00  0.00           C  
HETATM   39  O7  UNL     1      -3.272   0.198   0.437  1.00  0.00           O  
HETATM   40  C33 UNL     1      -4.202   1.074   0.930  1.00  0.00           C  
HETATM   41  O8  UNL     1      -3.880   2.329   0.325  1.00  0.00           O  
HETATM   42  C34 UNL     1      -4.531   2.394  -0.925  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.837   3.286  -1.900  1.00  0.00           C  
HETATM   44  O9  UNL     1      -3.725   4.618  -1.445  1.00  0.00           O  
HETATM   45  C36 UNL     1      -3.122   5.620  -2.180  1.00  0.00           C  
HETATM   46  C37 UNL     1      -2.995   7.012  -1.723  1.00  0.00           C  
HETATM   47  O10 UNL     1      -2.661   5.299  -3.303  1.00  0.00           O  
HETATM   48  C38 UNL     1      -5.944   2.864  -0.651  1.00  0.00           C  
HETATM   49  O11 UNL     1      -5.877   4.238  -0.331  1.00  0.00           O  
HETATM   50  C39 UNL     1      -6.582   5.209  -1.017  1.00  0.00           C  
HETATM   51  C40 UNL     1      -6.531   6.657  -0.709  1.00  0.00           C  
HETATM   52  O12 UNL     1      -7.325   4.847  -1.977  1.00  0.00           O  
HETATM   53  C41 UNL     1      -6.422   2.099   0.556  1.00  0.00           C  
HETATM   54  O13 UNL     1      -7.766   1.822   0.445  1.00  0.00           O  
HETATM   55  C42 UNL     1      -5.638   0.775   0.693  1.00  0.00           C  
HETATM   56  O14 UNL     1      -6.270   0.147   1.797  1.00  0.00           O  
HETATM   57  C43 UNL     1      -1.000   0.147   1.188  1.00  0.00           C  
HETATM   58  C44 UNL     1      -0.187  -0.894   1.943  1.00  0.00           C  
HETATM   59  C45 UNL     1      -0.366  -0.447   3.395  1.00  0.00           C  
HETATM   60  C46 UNL     1       1.257  -0.818   1.625  1.00  0.00           C  
HETATM   61  H1  UNL     1       3.636  -0.752   4.839  1.00  0.00           H  
HETATM   62  H2  UNL     1       2.098  -1.559   5.163  1.00  0.00           H  
HETATM   63  H3  UNL     1       3.526  -2.572   4.997  1.00  0.00           H  
HETATM   64  H4  UNL     1       1.953   0.008   3.562  1.00  0.00           H  
HETATM   65  H5  UNL     1       3.998   0.802   2.716  1.00  0.00           H  
HETATM   66  H6  UNL     1       3.621  -1.644  -0.617  1.00  0.00           H  
HETATM   67  H7  UNL     1       1.818  -0.714  -1.992  1.00  0.00           H  
HETATM   68  H8  UNL     1       1.700   0.728  -0.892  1.00  0.00           H  
HETATM   69  H9  UNL     1       3.133   1.195  -2.760  1.00  0.00           H  
HETATM   70  H10 UNL     1       4.091  -0.334  -2.376  1.00  0.00           H  
HETATM   71  H11 UNL     1       4.053   2.339  -0.887  1.00  0.00           H  
HETATM   72  H12 UNL     1       5.271   3.459  -1.676  1.00  0.00           H  
HETATM   73  H13 UNL     1       9.182   2.513  -1.646  1.00  0.00           H  
HETATM   74  H14 UNL     1       8.032   1.155  -1.676  1.00  0.00           H  
HETATM   75  H15 UNL     1       9.003   2.964  -3.937  1.00  0.00           H  
HETATM   76  H16 UNL     1      10.015   1.088  -3.857  1.00  0.00           H  
HETATM   77  H17 UNL     1       6.679   1.097  -4.382  1.00  0.00           H  
HETATM   78  H18 UNL     1       7.778   3.485  -5.569  1.00  0.00           H  
HETATM   79  H19 UNL     1       5.030   2.845  -4.088  1.00  0.00           H  
HETATM   80  H20 UNL     1       7.285   4.420  -3.235  1.00  0.00           H  
HETATM   81  H21 UNL     1       5.836   1.205   2.024  1.00  0.00           H  
HETATM   82  H22 UNL     1       4.556   2.366   1.580  1.00  0.00           H  
HETATM   83  H23 UNL     1       6.153   2.282   0.672  1.00  0.00           H  
HETATM   84  H24 UNL     1       6.921   0.056   0.148  1.00  0.00           H  
HETATM   85  H25 UNL     1       5.807  -1.177   0.783  1.00  0.00           H  
HETATM   86  H26 UNL     1       5.845  -0.879  -0.974  1.00  0.00           H  
HETATM   87  H27 UNL     1       3.687  -2.735   1.294  1.00  0.00           H  
HETATM   88  H28 UNL     1       2.651  -3.622   0.191  1.00  0.00           H  
HETATM   89  H29 UNL     1       2.210  -3.530   1.885  1.00  0.00           H  
HETATM   90  H30 UNL     1       1.213  -2.986  -0.952  1.00  0.00           H  
HETATM   91  H31 UNL     1       0.304  -1.483  -0.956  1.00  0.00           H  
HETATM   92  H32 UNL     1       0.217  -3.910   0.856  1.00  0.00           H  
HETATM   93  H33 UNL     1      -1.014  -3.253  -0.251  1.00  0.00           H  
HETATM   94  H34 UNL     1       0.293  -3.054   3.148  1.00  0.00           H  
HETATM   95  H35 UNL     1      -1.080  -4.072   2.799  1.00  0.00           H  
HETATM   96  H36 UNL     1      -1.241  -2.547   3.793  1.00  0.00           H  
HETATM   97  H37 UNL     1      -2.231  -1.855   0.066  1.00  0.00           H  
HETATM   98  H38 UNL     1      -4.319  -1.665   1.315  1.00  0.00           H  
HETATM   99  H39 UNL     1      -4.903  -2.440   3.324  1.00  0.00           H  
HETATM  100  H40 UNL     1      -3.442  -1.515   3.644  1.00  0.00           H  
HETATM  101  H41 UNL     1      -3.424  -3.367   3.532  1.00  0.00           H  
HETATM  102  H42 UNL     1      -5.069  -3.943   1.506  1.00  0.00           H  
HETATM  103  H43 UNL     1      -4.340  -3.598  -0.027  1.00  0.00           H  
HETATM  104  H44 UNL     1      -2.249  -4.927   0.777  1.00  0.00           H  
HETATM  105  H45 UNL     1      -3.126  -5.233   2.263  1.00  0.00           H  
HETATM  106  H46 UNL     1      -4.924  -6.461   0.938  1.00  0.00           H  
HETATM  107  H47 UNL     1      -5.224  -7.752  -0.970  1.00  0.00           H  
HETATM  108  H48 UNL     1      -3.843  -7.924  -2.132  1.00  0.00           H  
HETATM  109  H49 UNL     1      -3.840  -8.848  -0.595  1.00  0.00           H  
HETATM  110  H50 UNL     1      -2.099  -5.219  -1.205  1.00  0.00           H  
HETATM  111  H51 UNL     1      -1.230  -6.673  -0.498  1.00  0.00           H  
HETATM  112  H52 UNL     1      -2.067  -6.739  -2.091  1.00  0.00           H  
HETATM  113  H53 UNL     1      -2.810   0.023   2.369  1.00  0.00           H  
HETATM  114  H54 UNL     1      -4.045   1.172   2.031  1.00  0.00           H  
HETATM  115  H55 UNL     1      -4.512   1.364  -1.331  1.00  0.00           H  
HETATM  116  H56 UNL     1      -4.510   3.347  -2.806  1.00  0.00           H  
HETATM  117  H57 UNL     1      -2.885   2.863  -2.279  1.00  0.00           H  
HETATM  118  H58 UNL     1      -2.644   7.065  -0.659  1.00  0.00           H  
HETATM  119  H59 UNL     1      -3.970   7.565  -1.738  1.00  0.00           H  
HETATM  120  H60 UNL     1      -2.301   7.558  -2.373  1.00  0.00           H  
HETATM  121  H61 UNL     1      -6.626   2.711  -1.515  1.00  0.00           H  
HETATM  122  H62 UNL     1      -6.444   7.283  -1.619  1.00  0.00           H  
HETATM  123  H63 UNL     1      -5.692   6.894  -0.002  1.00  0.00           H  
HETATM  124  H64 UNL     1      -7.458   6.992  -0.175  1.00  0.00           H  
HETATM  125  H65 UNL     1      -6.240   2.649   1.504  1.00  0.00           H  
HETATM  126  H66 UNL     1      -8.293   2.107   1.237  1.00  0.00           H  
HETATM  127  H67 UNL     1      -5.872   0.191  -0.194  1.00  0.00           H  
HETATM  128  H68 UNL     1      -7.221   0.096   1.555  1.00  0.00           H  
HETATM  129  H69 UNL     1      -0.792   0.238   0.136  1.00  0.00           H  
HETATM  130  H70 UNL     1      -0.824   1.150   1.645  1.00  0.00           H  
HETATM  131  H71 UNL     1       0.054   0.604   3.478  1.00  0.00           H  
HETATM  132  H72 UNL     1       0.119  -1.103   4.101  1.00  0.00           H  
HETATM  133  H73 UNL     1      -1.403  -0.331   3.703  1.00  0.00           H  
HETATM  134  H74 UNL     1       1.328   0.208   1.089  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4   60   64
CONECT    4    5    5   65
CONECT    5    6   20
CONECT    6    7   23   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   20   71
CONECT   10   11
CONECT   11   12   18   72
CONECT   12   13
CONECT   13   14   73   74
CONECT   14   15   16   75
CONECT   15   76
CONECT   16   17   18   77
CONECT   17   78
CONECT   18   19   79
CONECT   19   80
CONECT   20   21   22
CONECT   21   81   82   83
CONECT   22   84   85   86
CONECT   23   24   25   60
CONECT   24   87   88   89
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   29   58
CONECT   28   94   95   96
CONECT   29   30   38   97
CONECT   30   31   32   98
CONECT   31   99  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35   35  106
CONECT   35   36   37
CONECT   36  107  108  109
CONECT   37  110  111  112
CONECT   38   39   57  113
CONECT   39   40
CONECT   40   41   55  114
CONECT   41   42
CONECT   42   43   48  115
CONECT   43   44  116  117
CONECT   44   45
CONECT   45   46   47   47
CONECT   46  118  119  120
CONECT   48   49   53  121
CONECT   49   50
CONECT   50   51   52   52
CONECT   51  122  123  124
CONECT   53   54   55  125
CONECT   54  126
CONECT   55   56  127
CONECT   56  128
CONECT   57   58  129  130
CONECT   58   59   60
CONECT   59  131  132  133
CONECT   60  134
END

HMDB0034601
     RDKit          3D
Hebevinoside XI
134139  0  0  0  0  0  0  0  0999 V2000
    3.0162   -1.6646    4.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -1.7658    3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -0.6257    2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.1339    2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.0511    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.9373   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.0855   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.5188   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.3120   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.4442   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    2.7433   -2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    3.1059   -1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    2.1716   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3465    2.1256   -3.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    0.9525   -3.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.1468   -4.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    2.6443   -5.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    3.0245   -3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    4.3463   -3.7566 O   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
7-3-O-beta-D-Xylopyranoside-16-O-(4,6-di-O-acetyl)-beta-D-glucopyranoside	HMDB
[3-(Acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-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

C₄₆H₇₄O₁₄

Average Molecular Weight

851.0714

Monoisotopic Molecular Weight

850.507857076

IUPAC Name

[3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-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

101365-13-3

SMILES

COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O

InChI Identifier

InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-31(58-42-38(53)36(51)39(57-26(5)48)32(59-42)22-55-25(4)47)20-46(10)40-30(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-37(52)35(50)29(49)21-56-41/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3

InChI Key

BDIZCZITXGMZCF-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
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Acetal
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0034601)

Cytoplasm (HMDB: HMDB0034601)
Cell membrane (HMDB: HMDB0034601)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034601)

Cellular substructure

Extracellular (HMDB: HMDB0034601)
Membrane (HMDB: HMDB0034601)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034601)

Source

Endogenous

Endogenous (HMDB: HMDB0034601)

Plant

Plant (HMDB: HMDB0034601)

Animal

Animal (HMDB: HMDB0034601)

Exogenous

Food

Food (HMDB: HMDB0034601)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034601)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034601)

Cellular process

Cell signaling (HMDB: HMDB0034601)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034601)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034601)

Nutrient

Nutrient (HMDB: HMDB0034601)

Molecular messenger

Signaling molecule (HMDB: HMDB0034601)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034601)

Emulsifier (HMDB: HMDB0034601)

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	0.011 g/L	ALOGPS
logP	4.36	ALOGPS
logP	3.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	219.76 m³·mol⁻¹	ChemAxon
Polarizability	94.41 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]-	321.818	30932474
DeepCCS	[M+Na]+	295.85	30932474
AllCCS	[M+H]+	291.1	32859911
AllCCS	[M+H-H2O]+	290.9	32859911
AllCCS	[M+NH4]+	291.3	32859911
AllCCS	[M+Na]+	291.3	32859911
AllCCS	[M-H]-	244.7	32859911
AllCCS	[M+Na-2H]-	251.2	32859911
AllCCS	[M+HCOO]-	258.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hebevinoside XI	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O	4098.8	Standard polar	33892256
Hebevinoside XI	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O	4710.9	Standard non polar	33892256
Hebevinoside XI	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O	5454.5	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 XI 10V, Positive-QTOF	splash10-0pc9-1100556970-4d6eb41ad85853ecc0b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 20V, Positive-QTOF	splash10-05fr-0100914200-bc7bbd2d7e9fa615371a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 40V, Positive-QTOF	splash10-00dl-1110902000-7a295c40c687033b02ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 10V, Negative-QTOF	splash10-0a4i-9200113360-6f434bbd0fde7a468e48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 20V, Negative-QTOF	splash10-0a4i-9100223210-89cfdce09307ab6a798b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 40V, Negative-QTOF	splash10-0a4l-9100422000-2f6574522fa4900be575	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 10V, Negative-QTOF	splash10-0002-1200001490-3cb1c1fe7fd2a401775e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 20V, Negative-QTOF	splash10-0a4i-9100003210-120fb8f896526cc26a98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 40V, Negative-QTOF	splash10-0a4i-9100002300-a3c3df4a823cc1518a01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 10V, Positive-QTOF	splash10-0udi-0000901400-bfe942aa9d4da109e4e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 20V, Positive-QTOF	splash10-000i-1000900110-564a416865b7fe1cfe08	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside XI 40V, Positive-QTOF	splash10-052u-6100900000-fc3c0cac57c9178add9f	2021-09-25	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

FDB013117

KNApSAcK ID

C00023925

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

73818333

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 XI (HMDB0034601)

MOL for HMDB0034601 (Hebevinoside XI)

3D MOL for HMDB0034601 (Hebevinoside XI)

3D SDF for HMDB0034601 (Hebevinoside XI)

3D-SDF for HMDB0034601 (Hebevinoside XI)

PDB for HMDB0034601 (Hebevinoside XI)

3D PDB for HMDB0034601 (Hebevinoside XI)

SMILES for HMDB0034601 (Hebevinoside XI)

INCHI for HMDB0034601 (Hebevinoside XI)

Structure for HMDB0034601 (Hebevinoside XI)

3D Structure for HMDB0034601 (Hebevinoside XI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra