Hmdb loader

Showing metabocard for Hebevinoside VIII (HMDB0034598)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:28:41 UTC
Update Date2022-03-07 02:54:10 UTC
HMDB IDHMDB0034598
Secondary Accession Numbers
  • HMDB34598
Metabolite Identification
Common NameHebevinoside VIII
DescriptionHebevinoside VIII 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 VIII is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862588
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034598 (Hebevinoside VIII)


  Mrv0541 05061307562D          

 62 67  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
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    0.6631   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 15  1  0  0  0  0
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 62 34  1  0  0  0  0
 62 42  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034598 (Hebevinoside VIII)

HMDB0034598
     RDKit          3D
Hebevinoside VIII
136141  0  0  0  0  0  0  0  0999 V2000
   -8.0737    3.0567    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8008    3.0337    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    4.1138   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5781    1.8523   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    1.9412   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    0.6168   -2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425   -0.1076   -1.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    0.4642   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.4404   -1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.0212   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    0.1359   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.0547   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -2.2558   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.9408   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.7596   -2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    0.5075   -2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -1.1936   -2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.0886   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -0.5505    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -1.4253    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.9078    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.2146    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614   -1.8313    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229   -0.9948    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.3877    1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022   -1.0635    1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    0.1250    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    1.3153    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451    2.3014    1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    3.5337    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843    2.1482    1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537   -0.0091   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8865   -0.3892   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7517   -3.0513   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.1434    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7617   -0.5658    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.2676    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.2133    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8620   -1.0150    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -0.9100    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7576    0.2022   -4.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -1.1495   -3.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0537    0.8073   -3.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0984    0.1683   -4.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9607    0.8404   -5.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0724    0.1373   -5.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8524    2.0767   -5.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5811    4.0190    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471    2.2280    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    3.0357    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2468    2.3790   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375    2.6794   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203   -0.0030   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    1.3857   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    0.9705   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.0937   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.1103   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -2.9492   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.9119   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -1.9106   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -2.0068   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -1.3838   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.4746   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -1.5979   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    0.3738    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.3438    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -0.8660    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -1.6814    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -3.0087    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -0.1461    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398    0.0292    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7835   -0.8056    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748   -1.9310    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    0.1851    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715    3.4264    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    3.6959    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400    4.3800    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313    0.9225   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    0.0202   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216   -0.9411   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466   -2.9417   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.4073   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125   -1.5692   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9985   -3.2921    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -2.7136    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -2.0072   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616   -1.4239    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.8597    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -2.9067    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.7145    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    0.1710    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.7930    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    1.8275    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    2.3474    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    0.4913    4.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    1.6628    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    2.6836    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    3.1058    4.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.6206    6.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.8987    6.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7080    2.5636   -3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3945    0.7077   -6.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9374   -0.0541   -5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6966   -0.8326   -6.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61136  1  0
M  END
Download

3D SDF for HMDB0034598 (Hebevinoside VIII)


  Mrv0541 05061307562D          

 62 67  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    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
   -0.3079    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
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 23  1  1  0  0  0  0
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 29 19  2  0  0  0  0
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 31 20  1  0  0  0  0
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 62 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034598

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-39(55)37(53)40(59-27(6)50)33(61-43)22-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-38(54)36(52)32(21-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3

> <INCHI_KEY>
CASUNJDNTPMYBY-UHFFFAOYSA-N

> <FORMULA>
C47H74O15

> <MOLECULAR_WEIGHT>
879.0815

> <EXACT_MASS>
878.502771698

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
97.14855277380545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.700748093333332

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.55345546138344

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.972128602880293

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6144140618654671

> <JCHEM_POLAR_SURFACE_AREA>
216.9699999999999

> <JCHEM_REFRACTIVITY>
224.1609

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034598 (Hebevinoside VIII)

HMDB0034598
     RDKit          3D
Hebevinoside VIII
136141  0  0  0  0  0  0  0  0999 V2000
   -8.0737    3.0567    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8008    3.0337    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    4.1138   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5781    1.8523   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    1.9412   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    0.6168   -2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425   -0.1076   -1.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    0.4642   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.4404   -1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034598 (Hebevinoside VIII)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.534  12.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.903  -0.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.014  -3.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.098   3.294   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
HETATM   14  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.509  -3.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.910  -1.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.742  -2.403   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.957  -2.818   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.434  -2.902   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.649   0.106   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.332  -2.349   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   62  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   27                                                            
CONECT    7   44                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   47                                                            
CONECT   12   13   14                                                       
CONECT   13   12   23                                                       
CONECT   14   12   24                                                       
CONECT   15   16   28                                                       
CONECT   16   15   34                                                       
CONECT   17   18   45                                                       
CONECT   18   17   46                                                       
CONECT   19   29   30                                                       
CONECT   20   31   47                                                       
CONECT   21   32   57                                                       
CONECT   22   33   56                                                       
CONECT   23    1    2   13                                                  
CONECT   24    3   14   35                                                  
CONECT   25    4   48   56                                                  
CONECT   26    5   49   58                                                  
CONECT   27    6   50   59                                                  
CONECT   28   15   29   45                                                  
CONECT   29   19   28   44                                                  
CONECT   30   19   41   51                                                  
CONECT   31   20   35   60                                                  
CONECT   32   21   36   58                                                  
CONECT   33   22   40   61                                                  
CONECT   34   16   44   62                                                  
CONECT   35   24   31   46                                                  
CONECT   36   32   38   52                                                  
CONECT   37   39   40   53                                                  
CONECT   38   36   42   54                                                  
CONECT   39   37   43   55                                                  
CONECT   40   33   37   59                                                  
CONECT   41   30   45   47                                                  
CONECT   42   38   57   62                                                  
CONECT   43   39   60   61                                                  
CONECT   44    7    8   29   34                                             
CONECT   45    9   17   28   41                                             
CONECT   46   10   18   35   47                                             
CONECT   47   11   20   41   46                                             
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   30                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   22   25                                                       
CONECT   57   21   42                                                       
CONECT   58   26   32                                                       
CONECT   59   27   40                                                       
CONECT   60   31   43                                                       
CONECT   61   33   43                                                       
CONECT   62   34   42                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END
Download

3D PDB for HMDB0034598 (Hebevinoside VIII)

COMPND    HMDB0034598
HETATM    1  C1  UNL     1      -8.074   3.057   2.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.801   3.034   0.612  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.765   4.114  -0.029  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.578   1.852  -0.093  1.00  0.00           O  
HETATM    5  C3  UNL     1      -7.324   1.941  -1.490  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.100   0.617  -2.133  1.00  0.00           C  
HETATM    7  O3  UNL     1      -6.042  -0.108  -1.648  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.796   0.464  -1.889  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.806  -0.440  -1.615  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.976  -0.021  -0.601  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.562   0.136  -1.111  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.841  -1.055  -0.586  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.139  -2.256  -1.478  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.641  -0.941  -0.619  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.096  -0.760  -2.049  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.031   0.508  -2.547  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.521  -1.194  -2.054  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.256  -1.089  -0.993  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.821  -0.550   0.321  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.268  -1.425   1.456  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.667  -1.908   1.329  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.411  -1.215   0.214  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.661  -1.831   0.153  1.00  0.00           O  
HETATM   24  C18 UNL     1       7.723  -0.995   0.386  1.00  0.00           C  
HETATM   25  O7  UNL     1       8.274  -1.388   1.618  1.00  0.00           O  
HETATM   26  C19 UNL     1       9.602  -1.063   1.752  1.00  0.00           C  
HETATM   27  C20 UNL     1      10.034   0.125   0.935  1.00  0.00           C  
HETATM   28  O8  UNL     1       9.447   1.315   1.454  1.00  0.00           O  
HETATM   29  C21 UNL     1      10.245   2.301   1.973  1.00  0.00           C  
HETATM   30  C22 UNL     1       9.660   3.534   2.512  1.00  0.00           C  
HETATM   31  O9  UNL     1      11.484   2.148   1.987  1.00  0.00           O  
HETATM   32  C23 UNL     1       9.754  -0.009  -0.526  1.00  0.00           C  
HETATM   33  O10 UNL     1      10.887  -0.389  -1.257  1.00  0.00           O  
HETATM   34  C24 UNL     1       8.721  -1.100  -0.721  1.00  0.00           C  
HETATM   35  O11 UNL     1       9.298  -2.368  -0.698  1.00  0.00           O  
HETATM   36  C25 UNL     1       4.674  -1.540  -1.067  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.415  -0.837  -2.194  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.752  -3.051  -1.246  1.00  0.00           C  
HETATM   39  C28 UNL     1       1.370  -0.143   0.369  1.00  0.00           C  
HETATM   40  C29 UNL     1       1.319   1.346   0.300  1.00  0.00           C  
HETATM   41  C30 UNL     1       0.762  -0.566   1.716  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.745  -0.268   1.706  1.00  0.00           C  
HETATM   43  C32 UNL     1      -1.450  -1.213   0.808  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.113  -2.629   1.236  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.862  -1.015   0.550  1.00  0.00           C  
HETATM   46  C35 UNL     1      -3.959  -0.910   1.493  1.00  0.00           C  
HETATM   47  C36 UNL     1      -3.841  -1.893   2.651  1.00  0.00           C  
HETATM   48  C37 UNL     1      -4.588   0.359   1.875  1.00  0.00           C  
HETATM   49  C38 UNL     1      -3.859   1.443   2.583  1.00  0.00           C  
HETATM   50  C39 UNL     1      -3.364   1.111   3.932  1.00  0.00           C  
HETATM   51  C40 UNL     1      -2.240   1.431   4.503  1.00  0.00           C  
HETATM   52  C41 UNL     1      -1.184   2.243   3.865  1.00  0.00           C  
HETATM   53  C42 UNL     1      -1.957   0.969   5.896  1.00  0.00           C  
HETATM   54  C43 UNL     1      -4.637   0.864  -3.363  1.00  0.00           C  
HETATM   55  O12 UNL     1      -4.616   2.226  -3.540  1.00  0.00           O  
HETATM   56  C44 UNL     1      -5.758   0.202  -4.128  1.00  0.00           C  
HETATM   57  O13 UNL     1      -5.774  -1.149  -3.836  1.00  0.00           O  
HETATM   58  C45 UNL     1      -7.054   0.807  -3.631  1.00  0.00           C  
HETATM   59  O14 UNL     1      -8.098   0.168  -4.305  1.00  0.00           O  
HETATM   60  C46 UNL     1      -8.961   0.840  -5.132  1.00  0.00           C  
HETATM   61  C47 UNL     1     -10.072   0.137  -5.844  1.00  0.00           C  
HETATM   62  O15 UNL     1      -8.852   2.077  -5.325  1.00  0.00           O  
HETATM   63  H1  UNL     1      -8.581   4.019   2.306  1.00  0.00           H  
HETATM   64  H2  UNL     1      -8.747   2.228   2.313  1.00  0.00           H  
HETATM   65  H3  UNL     1      -7.118   3.036   2.655  1.00  0.00           H  
HETATM   66  H4  UNL     1      -8.247   2.379  -1.976  1.00  0.00           H  
HETATM   67  H5  UNL     1      -6.537   2.679  -1.634  1.00  0.00           H  
HETATM   68  H6  UNL     1      -8.020  -0.003  -1.936  1.00  0.00           H  
HETATM   69  H7  UNL     1      -4.769   1.386  -1.275  1.00  0.00           H  
HETATM   70  H8  UNL     1      -3.381   0.970  -0.246  1.00  0.00           H  
HETATM   71  H9  UNL     1      -1.196   1.094  -0.692  1.00  0.00           H  
HETATM   72  H10 UNL     1      -1.506   0.110  -2.218  1.00  0.00           H  
HETATM   73  H11 UNL     1      -1.879  -2.949  -1.112  1.00  0.00           H  
HETATM   74  H12 UNL     1      -0.220  -2.912  -1.611  1.00  0.00           H  
HETATM   75  H13 UNL     1      -1.488  -1.911  -2.496  1.00  0.00           H  
HETATM   76  H14 UNL     1       0.989  -2.007  -0.408  1.00  0.00           H  
HETATM   77  H15 UNL     1       0.471  -1.384  -2.719  1.00  0.00           H  
HETATM   78  H16 UNL     1       1.063   0.475  -3.517  1.00  0.00           H  
HETATM   79  H17 UNL     1       2.924  -1.598  -2.968  1.00  0.00           H  
HETATM   80  H18 UNL     1       3.479   0.374   0.436  1.00  0.00           H  
HETATM   81  H19 UNL     1       2.658  -2.344   1.575  1.00  0.00           H  
HETATM   82  H20 UNL     1       3.171  -0.866   2.409  1.00  0.00           H  
HETATM   83  H21 UNL     1       5.261  -1.681   2.264  1.00  0.00           H  
HETATM   84  H22 UNL     1       4.775  -3.009   1.200  1.00  0.00           H  
HETATM   85  H23 UNL     1       5.454  -0.146   0.418  1.00  0.00           H  
HETATM   86  H24 UNL     1       7.340   0.029   0.548  1.00  0.00           H  
HETATM   87  H25 UNL     1       9.784  -0.806   2.816  1.00  0.00           H  
HETATM   88  H26 UNL     1      10.275  -1.931   1.539  1.00  0.00           H  
HETATM   89  H27 UNL     1      11.156   0.185   1.042  1.00  0.00           H  
HETATM   90  H28 UNL     1       9.571   3.426   3.618  1.00  0.00           H  
HETATM   91  H29 UNL     1       8.641   3.696   2.121  1.00  0.00           H  
HETATM   92  H30 UNL     1      10.340   4.380   2.267  1.00  0.00           H  
HETATM   93  H31 UNL     1       9.331   0.923  -0.956  1.00  0.00           H  
HETATM   94  H32 UNL     1      10.795   0.020  -2.153  1.00  0.00           H  
HETATM   95  H33 UNL     1       8.222  -0.941  -1.688  1.00  0.00           H  
HETATM   96  H34 UNL     1       8.747  -2.942  -1.291  1.00  0.00           H  
HETATM   97  H35 UNL     1       4.715  -0.407  -2.941  1.00  0.00           H  
HETATM   98  H36 UNL     1       6.112  -1.569  -2.645  1.00  0.00           H  
HETATM   99  H37 UNL     1       6.026   0.008  -1.816  1.00  0.00           H  
HETATM  100  H38 UNL     1       3.970  -3.567  -0.681  1.00  0.00           H  
HETATM  101  H39 UNL     1       5.746  -3.385  -0.851  1.00  0.00           H  
HETATM  102  H40 UNL     1       4.679  -3.361  -2.304  1.00  0.00           H  
HETATM  103  H41 UNL     1       1.063   1.806  -0.646  1.00  0.00           H  
HETATM  104  H42 UNL     1       0.725   1.846   1.093  1.00  0.00           H  
HETATM  105  H43 UNL     1       2.362   1.756   0.513  1.00  0.00           H  
HETATM  106  H44 UNL     1       1.178  -0.013   2.548  1.00  0.00           H  
HETATM  107  H45 UNL     1       0.790  -1.669   1.804  1.00  0.00           H  
HETATM  108  H46 UNL     1      -1.036  -0.464   2.754  1.00  0.00           H  
HETATM  109  H47 UNL     1      -0.912   0.783   1.490  1.00  0.00           H  
HETATM  110  H48 UNL     1      -0.312  -3.096   0.620  1.00  0.00           H  
HETATM  111  H49 UNL     1      -1.999  -3.292   1.063  1.00  0.00           H  
HETATM  112  H50 UNL     1      -0.882  -2.714   2.323  1.00  0.00           H  
HETATM  113  H51 UNL     1      -3.147  -2.007  -0.007  1.00  0.00           H  
HETATM  114  H52 UNL     1      -4.862  -1.424   0.940  1.00  0.00           H  
HETATM  115  H53 UNL     1      -2.918  -1.860   3.202  1.00  0.00           H  
HETATM  116  H54 UNL     1      -3.988  -2.907   2.245  1.00  0.00           H  
HETATM  117  H55 UNL     1      -4.751  -1.714   3.289  1.00  0.00           H  
HETATM  118  H56 UNL     1      -5.495   0.171   2.571  1.00  0.00           H  
HETATM  119  H57 UNL     1      -5.181   0.793   0.987  1.00  0.00           H  
HETATM  120  H58 UNL     1      -3.004   1.827   1.981  1.00  0.00           H  
HETATM  121  H59 UNL     1      -4.528   2.347   2.720  1.00  0.00           H  
HETATM  122  H60 UNL     1      -4.057   0.491   4.564  1.00  0.00           H  
HETATM  123  H61 UNL     1      -0.218   1.663   3.832  1.00  0.00           H  
HETATM  124  H62 UNL     1      -1.441   2.684   2.906  1.00  0.00           H  
HETATM  125  H63 UNL     1      -0.936   3.106   4.555  1.00  0.00           H  
HETATM  126  H64 UNL     1      -1.212   1.621   6.394  1.00  0.00           H  
HETATM  127  H65 UNL     1      -2.885   0.899   6.498  1.00  0.00           H  
HETATM  128  H66 UNL     1      -1.507  -0.061   5.857  1.00  0.00           H  
HETATM  129  H67 UNL     1      -3.688   0.468  -3.789  1.00  0.00           H  
HETATM  130  H68 UNL     1      -3.708   2.564  -3.285  1.00  0.00           H  
HETATM  131  H69 UNL     1      -5.635   0.393  -5.222  1.00  0.00           H  
HETATM  132  H70 UNL     1      -6.707  -1.459  -3.644  1.00  0.00           H  
HETATM  133  H71 UNL     1      -7.084   1.893  -3.897  1.00  0.00           H  
HETATM  134  H72 UNL     1     -10.394   0.708  -6.740  1.00  0.00           H  
HETATM  135  H73 UNL     1     -10.937  -0.054  -5.198  1.00  0.00           H  
HETATM  136  H74 UNL     1      -9.697  -0.833  -6.223  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   66   67
CONECT    6    7   58   68
CONECT    7    8
CONECT    8    9   54   69
CONECT    9   10
CONECT   10   11   45   70
CONECT   11   12   71   72
CONECT   12   13   14   43
CONECT   13   73   74   75
CONECT   14   15   39   76
CONECT   15   16   17   77
CONECT   16   78
CONECT   17   18   18   79
CONECT   18   19   36
CONECT   19   20   39   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   36   85
CONECT   23   24
CONECT   24   25   34   86
CONECT   25   26
CONECT   26   27   87   88
CONECT   27   28   32   89
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   90   91   92
CONECT   32   33   34   93
CONECT   33   94
CONECT   34   35   95
CONECT   35   96
CONECT   36   37   38
CONECT   37   97   98   99
CONECT   38  100  101  102
CONECT   39   40   41
CONECT   40  103  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44   45
CONECT   44  110  111  112
CONECT   45   46  113
CONECT   46   47   48  114
CONECT   47  115  116  117
CONECT   48   49  118  119
CONECT   49   50  120  121
CONECT   50   51   51  122
CONECT   51   52   53
CONECT   52  123  124  125
CONECT   53  126  127  128
CONECT   54   55   56  129
CONECT   55  130
CONECT   56   57   58  131
CONECT   57  132
CONECT   58   59  133
CONECT   59   60
CONECT   60   61   62   62
CONECT   61  134  135  136
END
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SMILES for HMDB0034598 (Hebevinoside VIII)

CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
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INCHI for HMDB0034598 (Hebevinoside VIII)

InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-39(55)37(53)40(59-27(6)50)33(61-43)22-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-38(54)36(52)32(21-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3
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Synonyms
ValueSource
6-3-O-(4-O-Acetyl)-beta-D-xylopyranoside-16-O-(4,6-di-O-acetyl)-beta-D-glucopyranosideHMDB
[3-(Acetyloxy)-6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC47H74O15
Average Molecular Weight879.0815
Monoisotopic Molecular Weight878.502771698
IUPAC Name[3-(acetyloxy)-6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Traditional Name[3-(acetyloxy)-6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
CAS Registry Number101365-10-0
SMILES
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
InChI Identifier
InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-39(55)37(53)40(59-27(6)50)33(61-43)22-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-38(54)36(52)32(21-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3
InChI KeyCASUNJDNTPMYBY-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
  • Cucurbitacin skeleton
  • Triterpenoid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Oxane
  • Monosaccharide
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.17ALOGPS
logP3.7ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area216.97 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity224.16 m³·mol⁻¹ChemAxon
Polarizability97.15 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-326.90830932474
DeepCCS[M+Na]+300.83730932474
AllCCS[M+H]+294.132859911
AllCCS[M+H-H2O]+294.032859911
AllCCS[M+NH4]+294.132859911
AllCCS[M+Na]+294.132859911
AllCCS[M-H]-248.232859911
AllCCS[M+Na-2H]-254.832859911
AllCCS[M+HCOO]-262.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hebevinoside VIIICC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O4242.8Standard polar33892256
Hebevinoside VIIICC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O4775.4Standard non polar33892256
Hebevinoside VIIICC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O5560.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 10V, Positive-QTOFsplash10-07vr-0000319180-d509efd533d802adf3bc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 20V, Positive-QTOFsplash10-0a4i-0100819120-e80c3c24efc4d99d0e762016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 40V, Positive-QTOFsplash10-0a4i-1210903000-526393f528c96f52081b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 10V, Negative-QTOFsplash10-0a4i-8200105190-0b1fe0b54ee809feac1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 20V, Negative-QTOFsplash10-0a4i-9000114120-4bba649a878ccfe730192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 40V, Negative-QTOFsplash10-0a4i-9000201000-c1e36dfa5bc2f215d0e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 10V, Positive-QTOFsplash10-004i-0000232090-f57a1dcc17a77d085a2c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 20V, Positive-QTOFsplash10-0fk9-3200390010-0fb77abcdda44d41c1932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 40V, Positive-QTOFsplash10-05di-6600940110-7308fe832febe1419c302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 10V, Negative-QTOFsplash10-00p0-1100000490-6f2f2bdf840b528803e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 20V, Negative-QTOFsplash10-0a4i-9000000220-ce803eef9cced74647fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside VIII 40V, Negative-QTOFsplash10-0a4l-9000000110-d6f04aa4cea66cb01b8c2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013114
KNApSAcK IDC00023923
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73818331
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.