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Showing metabocard for Melongoside P (HMDB0030050)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:26 UTC
Update Date2022-03-07 02:52:24 UTC
HMDB IDHMDB0030050
Secondary Accession Numbers
  • HMDB30050
Metabolite Identification
Common NameMelongoside P
DescriptionMelongoside P belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Melongoside P is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563861929
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030050 (Melongoside P)


  Mrv0541 02241210342D          

 74 82  0  0  0  0            999 V2000
    1.7445    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    2.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5318    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281    3.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    3.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3409    4.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    3.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7037    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014    4.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    5.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -0.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7187    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -4.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -3.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -4.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -5.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2132   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -2.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -2.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -0.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -3.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -4.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1772   -0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8838   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9264   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9127   -1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6041   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107   -0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3409   -1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 58  1  0  0  0  0
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 45 46  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 56  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
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 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 74  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030050 (Melongoside P)

HMDB0030050
     RDKit          3D
Melongoside P
160168  0  0  0  0  0  0  0  0999 V2000
    9.8642   -1.4895   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -0.1935   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -0.3213   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   -0.5915    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -0.7521    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -0.9768    2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    0.4207    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    0.2184    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.4462    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.5921    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.0832   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    1.0178   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4444    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -0.8751    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.8574    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -0.6391    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.0548    1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -0.7238    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181   -0.9398    2.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -1.9405    3.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -3.2442    3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077   -4.1692    3.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717   -2.1303    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8284   -2.6717    3.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2274   -0.8439    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2421   -1.0668    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4881   -0.5913    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3791   -1.7022    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4605   -2.4622    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0337   -3.8817    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6216   -2.0696   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2204   -2.6384   -2.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5565   -0.5838   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0479    0.1546   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7644    1.4941   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -0.1627    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272    1.1883    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897    2.0609    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556    2.5844    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    3.4036   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    3.6099   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    4.4563   -2.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869    4.7146   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0828    5.2005   -1.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3649    4.5536    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3743    5.5037    0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    3.1925    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766    3.0928    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    0.0047   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.8958   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.3622   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -2.8846   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.0911   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.3138   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -2.0472   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -1.6967   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -2.9325    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.2102   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -1.8791    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460   -2.9264   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.9785   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276    1.0497   -1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499    2.1493   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501    3.0040   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619    3.3939   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9459    4.2721   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0540    5.3542   -2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4863    2.1883   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4452    1.5608   -2.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0417    1.2119   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0240    1.2689    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7599    1.6513    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0464    2.5877    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8145   -1.5875   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -1.4427    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -2.3448   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0030050 (Melongoside P)


  Mrv0541 02241210342D          

 74 82  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 58  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 56  1  0  0  0  0
 50 51  1  0  0  0  0
 50 62  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 62  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 70  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 74  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030050

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3

> <INCHI_KEY>
CEWQEUNTBORADC-UHFFFAOYSA-N

> <FORMULA>
C51H86O23

> <MOLECULAR_WEIGHT>
1067.2147

> <EXACT_MASS>
1066.555989058

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
113.38906957300941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.8652512529999985

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.962239234836083

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508065213934353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542443775766

> <JCHEM_POLAR_SURFACE_AREA>
366.29

> <JCHEM_REFRACTIVITY>
251.03550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030050 (Melongoside P)

HMDB0030050
     RDKit          3D
Melongoside P
160168  0  0  0  0  0  0  0  0999 V2000
    9.8642   -1.4895   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -0.1935   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -0.3213   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   -0.5915    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -0.7521    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -0.9768    2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    0.4207    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    0.2184    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.4462    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.5921    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.0832   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    1.0178   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4444    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -0.8751    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.8574    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -0.6391    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.0548    1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -0.7238    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181   -0.9398    2.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -1.9405    3.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -3.2442    3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077   -4.1692    3.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717   -2.1303    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8284   -2.6717    3.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2274   -0.8439    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2421   -1.0668    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4881   -0.5913    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3791   -1.7022    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4605   -2.4622    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0337   -3.8817    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6216   -2.0696   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2204   -2.6384   -2.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5565   -0.5838   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2847   -0.1836   -2.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0479    0.1546   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7644    1.4941   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -0.1627    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272    1.1883    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897    2.0609    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556    2.5844    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    3.4036   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    3.6099   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    4.4563   -2.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869    4.7146   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0828    5.2005   -1.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3649    4.5536    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3743    5.5037    0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    3.1925    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766    3.0928    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    0.0047   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.8958   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.3622   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -2.8846   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.0911   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.3138   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -2.0472   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -1.6967   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -2.9325    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.2102   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -1.8791    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460   -2.9264   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.9785   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276    1.0497   -1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499    2.1493   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501    3.0040   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619    3.3939   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9459    4.2721   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0540    5.3542   -2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4863    2.1883   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4452    1.5608   -2.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0417    1.2119   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0240    1.2689    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7599    1.6513    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0464    2.5877    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8145   -1.5875   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -1.4427    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -2.3448   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2016   -0.0282   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089    0.6644   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -1.1194   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771   -1.4183    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222    0.3263    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -0.2115    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.9163   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.3769    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    1.4863    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -0.9758    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.4264   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.9005    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    1.3186   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    1.2074    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.3972    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.6353    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.0366    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -1.7763    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -1.6412    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -1.7129    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -1.5956    4.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -3.0656    4.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386   -3.5922    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187   -4.9530    3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859   -2.9065    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8897   -3.6386    2.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5887   -0.2134    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6098    0.0103    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5378   -2.5108   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9088   -3.8695    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4304   -4.5957   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3680   -4.1631    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6174   -2.5404   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6054   -3.1707   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4977   -0.2879   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2651   -0.2821   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1770    0.0010   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4360    1.9662    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1764   -0.2350   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    1.5049   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    2.8709   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    4.0016   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    2.6132   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    3.9513   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6030    5.4203   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886    4.4015   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8563    4.5977    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5052    5.9600    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7818    3.2783   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6657    3.5530    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    1.0300   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    0.1887   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -0.3259   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.7220   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -3.3706   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -3.2711    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -3.1243   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.6043   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -2.5079   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -3.2230   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -2.8935   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -1.1630   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -3.7572    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -2.7132    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.3099    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -1.2256   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -2.4282    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -2.9882   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   -2.9096   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -3.9365    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2343    1.8976   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    0.8759    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535    2.6570    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6892    3.9744   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8972    3.6969   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9728    4.6884   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4734    6.2063   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5324    2.5302   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0433    0.6792   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9859    0.1790   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4353    0.4111    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    0.7506    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4265    2.2385    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END
Download

PDB for HMDB0030050 (Melongoside P)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.256   4.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.708   2.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.782   1.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.667   0.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.738  -0.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.283  -0.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.064  -1.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.386  -0.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.357   1.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.010   1.927   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.311   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.499   2.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.090  -2.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.437  -3.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.759  -2.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.103  -3.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.422  -2.599   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.396  -1.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.049  -0.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.730  -1.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.704   0.434   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.137   0.772   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.166   2.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.692   2.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.619   3.354   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.145   3.167   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.751   1.750   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.512   3.813   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.074   4.396   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.604   4.208   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.530   5.440   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.059   5.250   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.986   6.482   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.513   6.295   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.436   7.524   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.398   7.044   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.927   6.859   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.853   8.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.380   7.898   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.309   9.128   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.253   9.502   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.769  -3.343   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.091  -2.551   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.063  -1.013   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.381  -0.218   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.356   1.322   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.675   2.114   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.517  -7.916   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.170  -7.169   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.851  -7.962   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.880  -9.502   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.810  -5.722   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.131  -4.929   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.478  -5.679   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.797  -4.886   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -8.142  -5.630   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.464  -4.837   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.438  -3.300   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.757  -2.504   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.729  -0.965   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -12.048  -0.172   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.504  -7.216   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.183  -8.009   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -12.102  -3.251   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -13.420  -2.458   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -13.397  -0.919   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.716  -0.126   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -14.688   1.414   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -14.796  -4.745   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -14.770  -3.202   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -16.089  -2.409   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -16.061  -0.872   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -17.380  -0.080   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -17.436  -3.159   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23    2   22   24   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   17   43                                                       
CONECT   43   42   44   58                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   60                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   48   50   56                                                  
CONECT   50   49   51   62                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   52   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   49   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   43   57   59                                                  
CONECT   59   58   60   64                                                  
CONECT   60   45   59   61                                                  
CONECT   61   60                                                            
CONECT   62   50   54   63                                                  
CONECT   63   62                                                            
CONECT   64   59   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67                                                            
CONECT   69   70                                                            
CONECT   70   65   69   71                                                  
CONECT   71   70   72   74                                                  
CONECT   72   67   71   73                                                  
CONECT   73   72                                                            
CONECT   74   71                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0030050 (Melongoside P)

COMPND    HMDB0030050
HETATM    1  C1  UNL     1       9.864  -1.489  -1.030  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.155  -0.193  -1.372  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.670  -0.321  -1.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.574  -0.592   0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.193  -0.752   1.008  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.317  -0.977   2.409  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.516   0.421   0.841  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.420   0.218   0.026  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.118   0.446   0.713  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.134  -0.592   0.303  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.150  -0.083  -0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.268   1.018  -0.144  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.464   0.444   1.028  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.127  -0.875   0.779  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.471  -0.857   1.385  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.642  -0.639   0.461  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.658   0.055   1.146  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.761  -0.724   1.415  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.818  -0.940   2.797  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.619  -1.941   3.221  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.871  -3.244   3.468  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.808  -4.169   3.902  1.00  0.00           O  
HETATM   23  C18 UNL     1      -7.772  -2.130   2.291  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.828  -2.672   3.027  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.227  -0.844   1.616  1.00  0.00           C  
HETATM   26  O7  UNL     1      -9.242  -1.067   0.738  1.00  0.00           O  
HETATM   27  C20 UNL     1     -10.488  -0.591   1.027  1.00  0.00           C  
HETATM   28  O8  UNL     1     -11.379  -1.702   1.168  1.00  0.00           O  
HETATM   29  C21 UNL     1     -11.461  -2.462   0.046  1.00  0.00           C  
HETATM   30  C22 UNL     1     -11.034  -3.882   0.431  1.00  0.00           C  
HETATM   31  C23 UNL     1     -10.622  -2.070  -1.117  1.00  0.00           C  
HETATM   32  O9  UNL     1     -11.220  -2.638  -2.267  1.00  0.00           O  
HETATM   33  C24 UNL     1     -10.557  -0.584  -1.386  1.00  0.00           C  
HETATM   34  O10 UNL     1     -11.285  -0.184  -2.490  1.00  0.00           O  
HETATM   35  C25 UNL     1     -11.048   0.155  -0.152  1.00  0.00           C  
HETATM   36  O11 UNL     1     -10.764   1.494  -0.163  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.086  -0.163   0.923  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.027   1.188   1.252  1.00  0.00           O  
HETATM   39  C27 UNL     1      -7.090   2.061   0.198  1.00  0.00           C  
HETATM   40  O13 UNL     1      -5.756   2.584   0.084  1.00  0.00           O  
HETATM   41  C28 UNL     1      -5.709   3.404  -1.038  1.00  0.00           C  
HETATM   42  C29 UNL     1      -4.295   3.610  -1.520  1.00  0.00           C  
HETATM   43  O14 UNL     1      -4.371   4.456  -2.650  1.00  0.00           O  
HETATM   44  C30 UNL     1      -6.387   4.715  -0.709  1.00  0.00           C  
HETATM   45  O15 UNL     1      -7.083   5.200  -1.812  1.00  0.00           O  
HETATM   46  C31 UNL     1      -7.365   4.554   0.439  1.00  0.00           C  
HETATM   47  O16 UNL     1      -8.374   5.504   0.378  1.00  0.00           O  
HETATM   48  C32 UNL     1      -8.053   3.192   0.364  1.00  0.00           C  
HETATM   49  O17 UNL     1      -8.777   3.093   1.568  1.00  0.00           O  
HETATM   50  C33 UNL     1      -3.169   0.005  -0.781  1.00  0.00           C  
HETATM   51  C34 UNL     1      -2.212  -0.896  -1.477  1.00  0.00           C  
HETATM   52  C35 UNL     1      -1.039  -1.362  -0.633  1.00  0.00           C  
HETATM   53  C36 UNL     1      -1.216  -2.885  -0.553  1.00  0.00           C  
HETATM   54  C37 UNL     1       0.249  -1.091  -1.320  1.00  0.00           C  
HETATM   55  C38 UNL     1       1.025  -2.314  -1.759  1.00  0.00           C  
HETATM   56  C39 UNL     1       2.510  -2.047  -1.662  1.00  0.00           C  
HETATM   57  C40 UNL     1       2.969  -1.697  -0.279  1.00  0.00           C  
HETATM   58  C41 UNL     1       2.849  -2.932   0.588  1.00  0.00           C  
HETATM   59  C42 UNL     1       4.386  -1.210  -0.416  1.00  0.00           C  
HETATM   60  C43 UNL     1       5.383  -1.879   0.484  1.00  0.00           C  
HETATM   61  C44 UNL     1       6.146  -2.926  -0.283  1.00  0.00           C  
HETATM   62  C45 UNL     1       9.785   0.978  -0.688  1.00  0.00           C  
HETATM   63  O18 UNL     1      11.128   1.050  -1.101  1.00  0.00           O  
HETATM   64  C46 UNL     1      11.750   2.149  -0.466  1.00  0.00           C  
HETATM   65  O19 UNL     1      12.250   3.004  -1.401  1.00  0.00           O  
HETATM   66  C47 UNL     1      13.562   3.394  -1.176  1.00  0.00           C  
HETATM   67  C48 UNL     1      13.946   4.272  -2.373  1.00  0.00           C  
HETATM   68  O20 UNL     1      13.054   5.354  -2.366  1.00  0.00           O  
HETATM   69  C49 UNL     1      14.486   2.188  -1.176  1.00  0.00           C  
HETATM   70  O21 UNL     1      14.445   1.561  -2.405  1.00  0.00           O  
HETATM   71  C50 UNL     1      14.042   1.212  -0.107  1.00  0.00           C  
HETATM   72  O22 UNL     1      15.024   1.269   0.903  1.00  0.00           O  
HETATM   73  C51 UNL     1      12.760   1.651   0.552  1.00  0.00           C  
HETATM   74  O23 UNL     1      13.046   2.588   1.511  1.00  0.00           O  
HETATM   75  H1  UNL     1      10.815  -1.588  -1.620  1.00  0.00           H  
HETATM   76  H2  UNL     1      10.173  -1.443   0.016  1.00  0.00           H  
HETATM   77  H3  UNL     1       9.219  -2.345  -1.306  1.00  0.00           H  
HETATM   78  H4  UNL     1       9.202  -0.028  -2.466  1.00  0.00           H  
HETATM   79  H5  UNL     1       7.209   0.664  -1.283  1.00  0.00           H  
HETATM   80  H6  UNL     1       7.274  -1.119  -1.653  1.00  0.00           H  
HETATM   81  H7  UNL     1       8.277  -1.418   0.729  1.00  0.00           H  
HETATM   82  H8  UNL     1       8.022   0.326   0.972  1.00  0.00           H  
HETATM   83  H9  UNL     1       6.846  -0.211   2.771  1.00  0.00           H  
HETATM   84  H10 UNL     1       4.496   0.916  -0.831  1.00  0.00           H  
HETATM   85  H11 UNL     1       3.318   0.377   1.807  1.00  0.00           H  
HETATM   86  H12 UNL     1       2.773   1.486   0.555  1.00  0.00           H  
HETATM   87  H13 UNL     1       1.667  -0.976   1.234  1.00  0.00           H  
HETATM   88  H14 UNL     1       1.772   0.426  -1.495  1.00  0.00           H  
HETATM   89  H15 UNL     1       0.818   1.900   0.169  1.00  0.00           H  
HETATM   90  H16 UNL     1      -0.416   1.319  -0.940  1.00  0.00           H  
HETATM   91  H17 UNL     1      -1.205   1.207   1.370  1.00  0.00           H  
HETATM   92  H18 UNL     1       0.287   0.397   1.868  1.00  0.00           H  
HETATM   93  H19 UNL     1      -0.551  -1.635   1.396  1.00  0.00           H  
HETATM   94  H20 UNL     1      -2.537  -0.037   2.163  1.00  0.00           H  
HETATM   95  H21 UNL     1      -2.709  -1.776   1.995  1.00  0.00           H  
HETATM   96  H22 UNL     1      -4.056  -1.641   0.247  1.00  0.00           H  
HETATM   97  H23 UNL     1      -5.615  -1.713   0.975  1.00  0.00           H  
HETATM   98  H24 UNL     1      -7.075  -1.596   4.204  1.00  0.00           H  
HETATM   99  H25 UNL     1      -5.040  -3.066   4.154  1.00  0.00           H  
HETATM  100  H26 UNL     1      -5.539  -3.592   2.447  1.00  0.00           H  
HETATM  101  H27 UNL     1      -6.919  -4.953   3.317  1.00  0.00           H  
HETATM  102  H28 UNL     1      -7.486  -2.906   1.558  1.00  0.00           H  
HETATM  103  H29 UNL     1      -8.890  -3.639   2.935  1.00  0.00           H  
HETATM  104  H30 UNL     1      -8.589  -0.213   2.440  1.00  0.00           H  
HETATM  105  H31 UNL     1     -10.610   0.010   1.919  1.00  0.00           H  
HETATM  106  H32 UNL     1     -12.538  -2.511  -0.269  1.00  0.00           H  
HETATM  107  H33 UNL     1      -9.909  -3.869   0.369  1.00  0.00           H  
HETATM  108  H34 UNL     1     -11.430  -4.596  -0.345  1.00  0.00           H  
HETATM  109  H35 UNL     1     -11.368  -4.163   1.434  1.00  0.00           H  
HETATM  110  H36 UNL     1      -9.617  -2.540  -1.047  1.00  0.00           H  
HETATM  111  H37 UNL     1     -10.605  -3.171  -2.795  1.00  0.00           H  
HETATM  112  H38 UNL     1      -9.498  -0.288  -1.537  1.00  0.00           H  
HETATM  113  H39 UNL     1     -12.265  -0.282  -2.356  1.00  0.00           H  
HETATM  114  H40 UNL     1     -12.177   0.001  -0.184  1.00  0.00           H  
HETATM  115  H41 UNL     1     -11.436   1.966   0.383  1.00  0.00           H  
HETATM  116  H42 UNL     1      -7.176  -0.235  -0.172  1.00  0.00           H  
HETATM  117  H43 UNL     1      -7.253   1.505  -0.739  1.00  0.00           H  
HETATM  118  H44 UNL     1      -6.250   2.871  -1.856  1.00  0.00           H  
HETATM  119  H45 UNL     1      -3.606   4.002  -0.770  1.00  0.00           H  
HETATM  120  H46 UNL     1      -3.961   2.613  -1.918  1.00  0.00           H  
HETATM  121  H47 UNL     1      -4.857   3.951  -3.337  1.00  0.00           H  
HETATM  122  H48 UNL     1      -5.603   5.420  -0.357  1.00  0.00           H  
HETATM  123  H49 UNL     1      -7.389   4.401  -2.331  1.00  0.00           H  
HETATM  124  H50 UNL     1      -6.856   4.598   1.416  1.00  0.00           H  
HETATM  125  H51 UNL     1      -8.505   5.960   1.236  1.00  0.00           H  
HETATM  126  H52 UNL     1      -8.782   3.278  -0.464  1.00  0.00           H  
HETATM  127  H53 UNL     1      -9.666   3.553   1.486  1.00  0.00           H  
HETATM  128  H54 UNL     1      -2.753   1.030  -0.617  1.00  0.00           H  
HETATM  129  H55 UNL     1      -4.006   0.189  -1.519  1.00  0.00           H  
HETATM  130  H56 UNL     1      -1.798  -0.326  -2.362  1.00  0.00           H  
HETATM  131  H57 UNL     1      -2.789  -1.722  -1.933  1.00  0.00           H  
HETATM  132  H58 UNL     1      -1.143  -3.371  -1.521  1.00  0.00           H  
HETATM  133  H59 UNL     1      -0.561  -3.271   0.250  1.00  0.00           H  
HETATM  134  H60 UNL     1      -2.253  -3.124  -0.189  1.00  0.00           H  
HETATM  135  H61 UNL     1      -0.029  -0.604  -2.325  1.00  0.00           H  
HETATM  136  H62 UNL     1       0.886  -2.508  -2.882  1.00  0.00           H  
HETATM  137  H63 UNL     1       0.821  -3.223  -1.197  1.00  0.00           H  
HETATM  138  H64 UNL     1       3.095  -2.893  -2.061  1.00  0.00           H  
HETATM  139  H65 UNL     1       2.748  -1.163  -2.310  1.00  0.00           H  
HETATM  140  H66 UNL     1       3.493  -3.757   0.238  1.00  0.00           H  
HETATM  141  H67 UNL     1       2.934  -2.713   1.678  1.00  0.00           H  
HETATM  142  H68 UNL     1       1.808  -3.310   0.477  1.00  0.00           H  
HETATM  143  H69 UNL     1       4.746  -1.226  -1.466  1.00  0.00           H  
HETATM  144  H70 UNL     1       4.856  -2.428   1.328  1.00  0.00           H  
HETATM  145  H71 UNL     1       5.851  -2.988  -1.352  1.00  0.00           H  
HETATM  146  H72 UNL     1       7.241  -2.910  -0.115  1.00  0.00           H  
HETATM  147  H73 UNL     1       5.841  -3.936   0.131  1.00  0.00           H  
HETATM  148  H74 UNL     1       9.234   1.898  -0.904  1.00  0.00           H  
HETATM  149  H75 UNL     1       9.845   0.876   0.417  1.00  0.00           H  
HETATM  150  H76 UNL     1      10.954   2.657   0.135  1.00  0.00           H  
HETATM  151  H77 UNL     1      13.689   3.974  -0.257  1.00  0.00           H  
HETATM  152  H78 UNL     1      13.897   3.697  -3.317  1.00  0.00           H  
HETATM  153  H79 UNL     1      14.973   4.688  -2.228  1.00  0.00           H  
HETATM  154  H80 UNL     1      13.473   6.206  -2.577  1.00  0.00           H  
HETATM  155  H81 UNL     1      15.532   2.530  -1.023  1.00  0.00           H  
HETATM  156  H82 UNL     1      14.043   0.679  -2.318  1.00  0.00           H  
HETATM  157  H83 UNL     1      13.986   0.179  -0.468  1.00  0.00           H  
HETATM  158  H84 UNL     1      15.435   0.411   1.092  1.00  0.00           H  
HETATM  159  H85 UNL     1      12.339   0.751   1.053  1.00  0.00           H  
HETATM  160  H86 UNL     1      13.426   2.239   2.331  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   62   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6    7   60
CONECT    6   83
CONECT    7    8
CONECT    8    9   59   84
CONECT    9   10   85   86
CONECT   10   11   57   87
CONECT   11   12   54   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   52   93
CONECT   15   16   94   95
CONECT   16   17   50   96
CONECT   17   18
CONECT   18   19   37   97
CONECT   19   20
CONECT   20   21   23   98
CONECT   21   22   99  100
CONECT   22  101
CONECT   23   24   25  102
CONECT   24  103
CONECT   25   26   37  104
CONECT   26   27
CONECT   27   28   35  105
CONECT   28   29
CONECT   29   30   31  106
CONECT   30  107  108  109
CONECT   31   32   33  110
CONECT   32  111
CONECT   33   34   35  112
CONECT   34  113
CONECT   35   36  114
CONECT   36  115
CONECT   37   38  116
CONECT   38   39
CONECT   39   40   48  117
CONECT   40   41
CONECT   41   42   44  118
CONECT   42   43  119  120
CONECT   43  121
CONECT   44   45   46  122
CONECT   45  123
CONECT   46   47   48  124
CONECT   47  125
CONECT   48   49  126
CONECT   49  127
CONECT   50   51  128  129
CONECT   51   52  130  131
CONECT   52   53   54
CONECT   53  132  133  134
CONECT   54   55  135
CONECT   55   56  136  137
CONECT   56   57  138  139
CONECT   57   58   59
CONECT   58  140  141  142
CONECT   59   60  143
CONECT   60   61  144
CONECT   61  145  146  147
CONECT   62   63  148  149
CONECT   63   64
CONECT   64   65   73  150
CONECT   65   66
CONECT   66   67   69  151
CONECT   67   68  152  153
CONECT   68  154
CONECT   69   70   71  155
CONECT   70  156
CONECT   71   72   73  157
CONECT   72  158
CONECT   73   74  159
CONECT   74  160
END
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SMILES for HMDB0030050 (Melongoside P)

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0030050 (Melongoside P)

InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H86O23
Average Molecular Weight1067.2147
Monoisotopic Molecular Weight1066.555989058
IUPAC Name2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number98508-45-3
SMILES
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3
InChI KeyCEWQEUNTBORADC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point179 - 180 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.29 g/LALOGPS
logP-0.68ALOGPS
logP-1.9ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area366.29 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity251.04 m³·mol⁻¹ChemAxon
Polarizability113.39 ųChemAxon
Number of Rings9ChemAxon
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+H]+316.3930932474
DeepCCS[M-H]-314.56530932474
DeepCCS[M-2H]-348.51830932474
DeepCCS[M+Na]+322.29530932474
AllCCS[M+H]+304.432859911
AllCCS[M+H-H2O]+305.032859911
AllCCS[M+NH4]+303.832859911
AllCCS[M+Na]+303.632859911
AllCCS[M-H]-299.932859911
AllCCS[M+Na-2H]-306.132859911
AllCCS[M+HCOO]-313.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 10V, Positive-QTOFsplash10-000b-7100190768-93339214d025eea3e5572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 20V, Positive-QTOFsplash10-0pbj-1220370924-b260fe811253d80efdf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 40V, Positive-QTOFsplash10-0a4s-2112250913-32e64b08757dc7bbcc1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 10V, Negative-QTOFsplash10-00mk-9400030346-8f2304c1bc3a496351102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 20V, Negative-QTOFsplash10-01r2-6900051336-db090a183d64fc9b29ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 40V, Negative-QTOFsplash10-01ot-5900170502-85fac18e1b65d1ca4a1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 10V, Negative-QTOFsplash10-014i-9000000001-6f6de3bad13b71ae5c2c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 20V, Negative-QTOFsplash10-066u-9000000004-3278d599c0095e2fc7862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 40V, Negative-QTOFsplash10-0a4l-9000000304-007a533c218ae87762db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 10V, Positive-QTOFsplash10-014i-9000000023-2f50e51b741b61b5242f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 20V, Positive-QTOFsplash10-00xu-9306010816-f8395236ef4adc28984f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melongoside P 40V, Positive-QTOFsplash10-00kg-9000001318-e072fea65e87c60636792021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB001356
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750951
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.