Hmdb loader

Showing metabocard for Assamsaponin H (HMDB0036482)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:37:52 UTC
Update Date2022-03-07 02:54:56 UTC
HMDB IDHMDB0036482
Secondary Accession Numbers
  • HMDB36482
Metabolite Identification
Common NameAssamsaponin H
DescriptionAssamsaponin H belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Assamsaponin H.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036482 (Assamsaponin H)

  Mrv0541 05061309102D          

 88 96  0  0  0  0            999 V2000
   16.5515    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8370    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1226    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4488    4.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5094    4.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2226   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5515    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2647    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2647    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8371    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2647    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4081    3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
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 23  2  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0036482 (Assamsaponin H)

HMDB0036482
     RDKit          3D
Assamsaponin H
180188  0  0  0  0  0  0  0  0999 V2000
   12.8513   -2.0339    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355   -1.6517    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -0.9894   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164   -0.6407   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977   -0.6011   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    0.0297   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0284   -0.8727   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -0.4292   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373   -1.5563   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2458   -2.4688   -1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -1.1243   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -1.1977   -2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265   -0.3513   -3.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   -0.2662   -4.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4855    0.6347   -5.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -0.9824   -5.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -2.2959   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -3.4589   -0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -2.2870    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -1.0478    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522   -0.6826    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.1103    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    1.1698    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.2370    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.0082    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    0.0350    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7032    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.4456    2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    1.5343    2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8864    1.7120    2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4922    1.2329    5.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703    3.0279    3.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -0.2356    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467   -0.7607    3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    0.4095    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899   -0.4491    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -0.0674    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6290   -0.9046    2.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9479   -0.6016    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3891    0.7428    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9955    1.6843    2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9638    1.1012    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9713    1.0402   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8659    0.1015   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5592   -1.0369   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753   -1.2759   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7122   -1.0906   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6659   -2.0283   -2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9864   -2.2160   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0177   -3.1887   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1685   -3.3603   -2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1059   -3.2585   -4.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8563   -3.6851   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3246   -4.7836   -2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8676   -2.5528   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5431   -2.4842   -3.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036482 (Assamsaponin H)

  Mrv0541 05061309102D          

 88 96  0  0  0  0            999 V2000
   16.5515    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4488    4.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5094    4.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2226   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9791    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -3.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1226    3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9791    3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923   -0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9792    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081   -0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147    0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -2.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -3.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -2.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081    1.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1226    2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936    0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081    3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 23  2  1  0  0  0  0
 23  9  2  0  0  0  0
 24  3  1  0  0  0  0
 25 10  2  0  0  0  0
 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
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 30 12  1  0  0  0  0
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 55  6  1  0  0  0  0
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 55 30  1  0  0  0  0
 55 31  1  0  0  0  0
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 56 33  1  0  0  0  0
 57  8  1  0  0  0  0
 57 15  1  0  0  0  0
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 58 88  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036482

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-

> <INCHI_KEY>
WTISBQNOTSKOOZ-VROXFSQNSA-N

> <FORMULA>
C60H92O28

> <MOLECULAR_WEIGHT>
1261.3557

> <EXACT_MASS>
1260.57751236

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
131.71423042076458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.7038427143333292

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.910327998948492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2286764649149196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428834624

> <JCHEM_POLAR_SURFACE_AREA>
443.8000000000002

> <JCHEM_REFRACTIVITY>
295.25169999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036482 (Assamsaponin H)

HMDB0036482
     RDKit          3D
Assamsaponin H
180188  0  0  0  0  0  0  0  0999 V2000
   12.8513   -2.0339    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355   -1.6517    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -0.9894   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164   -0.6407   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977   -0.6011   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    0.0297   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0284   -0.8727   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -0.4292   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373   -1.5563   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2458   -2.4688   -1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -1.1243   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -1.1977   -2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265   -0.3513   -3.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   -0.2662   -4.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4855    0.6347   -5.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -0.9824   -5.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -2.2959   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -3.4589   -0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -2.2870    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -1.0478    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522   -0.6826    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.1103    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    1.1698    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.2370    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.0082    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    0.0350    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7032    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.4456    2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    1.5343    2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.6409    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.3526    1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    0.8468    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    1.7120    2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.9032    3.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    1.6695    4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    1.2329    5.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703    3.0279    3.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -0.2356    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467   -0.7607    3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    0.4095    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899   -0.4491    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -0.0674    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6290   -0.9046    2.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9479   -0.6016    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3891    0.7428    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9955    1.6843    2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9638    1.1012    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9713    1.0402   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8659    0.1015   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5592   -1.0369   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753   -1.2759   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7122   -1.0906   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6659   -2.0283   -2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9864   -2.2160   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0177   -3.1887   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1685   -3.3603   -2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1059   -3.2585   -4.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8563   -3.6851   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3246   -4.7836   -2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8676   -2.5528   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5431   -2.4842   -3.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    0.6816    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    1.5651   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    2.0268   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    2.9941   -1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    4.2730   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0036482 (Assamsaponin H)

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      30.896   4.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.562   8.008   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.229   1.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.238   7.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.218   7.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.559   2.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.216  -2.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.240   2.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.896   5.698   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.227   4.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.893   3.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.893  -1.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.892   1.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.226   1.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.227  -0.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.894   5.698   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.894   1.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.222  -2.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.224  -7.393   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.556   1.848   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.236  -2.412   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.561   2.618   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.563   6.467   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.895   0.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.560   3.388   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.894   4.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.223   1.078   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.555  -3.542   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.224  -5.853   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.559  -0.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.893   1.848   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.228   1.848   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.892  -0.462   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.223  -0.462   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.555  -5.083   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.890  -5.082   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.889  -5.852   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.890  -3.542   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.223  -5.082   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.224  -2.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.557   1.078   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.557  -0.463   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.891   1.848   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.556  -1.232   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.891  -1.232   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.561   4.157   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.561   5.698   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.891   3.388   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.229   5.697   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.223  -3.543   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.557  -3.542   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.890  -0.462   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.225  -0.462   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.228   6.468   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.559   1.078   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.226  -1.233   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.227   1.077   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.560   1.847   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.228   3.387   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.112  -3.542   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.557  -8.163   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.763  -3.859   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.895  -1.233   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.889   1.847   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      24.854   0.441   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.889  -1.232   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.222  -5.853   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.556  -5.523   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.889  -7.392   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.468  -3.813   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.849  -6.489   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.318  -1.526   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.224   1.848   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      26.895   3.388   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      12.225   4.158   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       9.557   4.158   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      28.229   4.158   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       6.890   1.078   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      25.561   1.078   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       2.889  -2.772   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       9.557  -5.083   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.558  -1.232   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.224  -1.233   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      12.225   1.077   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       5.556  -2.773   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      10.891  -2.772   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      26.895   6.468   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      21.561   0.307   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   54                                                            
CONECT    5   54                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8   57                                                            
CONECT    9    1   23                                                       
CONECT   10   11   25                                                       
CONECT   11   10   31                                                       
CONECT   12   15   30                                                       
CONECT   13   14   33                                                       
CONECT   14   13   55                                                       
CONECT   15   12   57                                                       
CONECT   16   26   54                                                       
CONECT   17   32   58                                                       
CONECT   18   28   60                                                       
CONECT   19   29   61                                                       
CONECT   20   27   78                                                       
CONECT   21   56   62                                                       
CONECT   22   59   79                                                       
CONECT   23    2    9   49                                                  
CONECT   24    3   63   79                                                  
CONECT   25   10   26   58                                                  
CONECT   26   16   25   59                                                  
CONECT   27   20   34   64                                                  
CONECT   28   18   35   80                                                  
CONECT   29   19   36   81                                                  
CONECT   30   12   55   56                                                  
CONECT   31   11   55   57                                                  
CONECT   32   17   59   65                                                  
CONECT   33   13   56   82                                                  
CONECT   34   27   44   66                                                  
CONECT   35   28   37   67                                                  
CONECT   36   29   38   68                                                  
CONECT   37   35   39   69                                                  
CONECT   38   36   40   70                                                  
CONECT   39   37   50   71                                                  
CONECT   40   38   51   72                                                  
CONECT   41   42   43   73                                                  
CONECT   42   41   45   83                                                  
CONECT   43   41   48   84                                                  
CONECT   44   34   52   85                                                  
CONECT   45   42   53   86                                                  
CONECT   46   47   59   74                                                  
CONECT   47   46   54   87                                                  
CONECT   48   43   75   76                                                  
CONECT   49   23   77   87                                                  
CONECT   50   39   80   85                                                  
CONECT   51   40   81   86                                                  
CONECT   52   44   78   83                                                  
CONECT   53   45   82   84                                                  
CONECT   54    4    5   16   47                                             
CONECT   55    6   14   30   31                                             
CONECT   56    7   21   30   33                                             
CONECT   57    8   15   31   58                                             
CONECT   58   17   25   57   88                                             
CONECT   59   22   26   32   46                                             
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   24                                                            
CONECT   64   27                                                            
CONECT   65   32                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   46                                                            
CONECT   75   48                                                            
CONECT   76   48                                                            
CONECT   77   49                                                            
CONECT   78   20   52                                                       
CONECT   79   22   24                                                       
CONECT   80   28   50                                                       
CONECT   81   29   51                                                       
CONECT   82   33   53                                                       
CONECT   83   42   52                                                       
CONECT   84   43   53                                                       
CONECT   85   44   50                                                       
CONECT   86   45   51                                                       
CONECT   87   47   49                                                       
CONECT   88   58                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END
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3D PDB for HMDB0036482 (Assamsaponin H)

COMPND    HMDB0036482
HETATM    1  C1  UNL     1      12.851  -2.034   1.198  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.836  -1.652   0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.468  -0.989  -0.908  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.516  -0.641  -1.889  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.098  -0.601  -1.161  1.00  0.00           C  
HETATM    6  O1  UNL     1      11.836   0.030  -2.218  1.00  0.00           O  
HETATM    7  O2  UNL     1      11.028  -0.873  -0.312  1.00  0.00           O  
HETATM    8  C6  UNL     1       9.708  -0.429  -0.659  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.737  -1.556  -0.712  1.00  0.00           C  
HETATM   10  O3  UNL     1       9.246  -2.469  -1.674  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.394  -1.124  -1.150  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.369  -1.198  -2.693  1.00  0.00           C  
HETATM   13  O4  UNL     1       8.327  -0.351  -3.264  1.00  0.00           O  
HETATM   14  C10 UNL     1       8.464  -0.266  -4.654  1.00  0.00           C  
HETATM   15  C11 UNL     1       9.485   0.635  -5.253  1.00  0.00           C  
HETATM   16  O5  UNL     1       7.689  -0.982  -5.343  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.439  -2.296  -0.799  1.00  0.00           C  
HETATM   18  O6  UNL     1       7.200  -3.459  -0.988  1.00  0.00           O  
HETATM   19  C13 UNL     1       5.980  -2.287   0.607  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.267  -1.048   1.032  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.652  -0.683   2.474  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.684   0.110   0.224  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.912   1.170   0.267  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.687   1.237   1.065  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.191  -0.008   1.704  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.696   0.035   1.834  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.346  -0.703   3.140  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.234   1.446   2.062  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.241   1.534   2.348  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.066   0.641   1.466  1.00  0.00           C  
HETATM   31  O7  UNL     1      -2.212   1.353   1.142  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.374   0.847   1.705  1.00  0.00           C  
HETATM   33  O8  UNL     1      -3.886   1.712   2.689  1.00  0.00           O  
HETATM   34  C26 UNL     1      -4.620   0.903   3.576  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.693   1.669   4.222  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.492   1.233   5.070  1.00  0.00           O  
HETATM   37  O10 UNL     1      -5.870   3.028   3.878  1.00  0.00           O  
HETATM   38  C28 UNL     1      -5.251  -0.236   2.814  1.00  0.00           C  
HETATM   39  O11 UNL     1      -6.347  -0.761   3.505  1.00  0.00           O  
HETATM   40  C29 UNL     1      -5.762   0.409   1.489  1.00  0.00           C  
HETATM   41  O12 UNL     1      -6.690  -0.449   0.922  1.00  0.00           O  
HETATM   42  C30 UNL     1      -7.987  -0.067   1.115  1.00  0.00           C  
HETATM   43  O13 UNL     1      -8.629  -0.905   2.059  1.00  0.00           O  
HETATM   44  C31 UNL     1      -9.948  -0.602   2.230  1.00  0.00           C  
HETATM   45  C32 UNL     1     -10.389   0.743   1.741  1.00  0.00           C  
HETATM   46  O14 UNL     1      -9.996   1.684   2.694  1.00  0.00           O  
HETATM   47  C33 UNL     1      -9.964   1.101   0.364  1.00  0.00           C  
HETATM   48  O15 UNL     1     -10.971   1.040  -0.588  1.00  0.00           O  
HETATM   49  C34 UNL     1      -8.866   0.101  -0.068  1.00  0.00           C  
HETATM   50  O16 UNL     1      -9.559  -1.037  -0.465  1.00  0.00           O  
HETATM   51  C35 UNL     1      -9.475  -1.276  -1.824  1.00  0.00           C  
HETATM   52  O17 UNL     1     -10.712  -1.091  -2.388  1.00  0.00           O  
HETATM   53  C36 UNL     1     -11.666  -2.028  -2.214  1.00  0.00           C  
HETATM   54  C37 UNL     1     -11.986  -2.216  -0.748  1.00  0.00           C  
HETATM   55  O18 UNL     1     -13.018  -3.189  -0.604  1.00  0.00           O  
HETATM   56  C38 UNL     1     -11.168  -3.360  -2.787  1.00  0.00           C  
HETATM   57  O19 UNL     1     -11.106  -3.258  -4.157  1.00  0.00           O  
HETATM   58  C39 UNL     1      -9.856  -3.685  -2.124  1.00  0.00           C  
HETATM   59  O20 UNL     1      -9.325  -4.784  -2.846  1.00  0.00           O  
HETATM   60  C40 UNL     1      -8.868  -2.553  -2.247  1.00  0.00           C  
HETATM   61  O21 UNL     1      -8.543  -2.484  -3.625  1.00  0.00           O  
HETATM   62  C41 UNL     1      -4.519   0.682   0.698  1.00  0.00           C  
HETATM   63  O22 UNL     1      -4.527   1.565  -0.222  1.00  0.00           O  
HETATM   64  C42 UNL     1      -4.420   2.027  -1.380  1.00  0.00           C  
HETATM   65  O23 UNL     1      -3.457   2.994  -1.666  1.00  0.00           O  
HETATM   66  C43 UNL     1      -3.826   4.273  -1.428  1.00  0.00           C  
HETATM   67  C44 UNL     1      -2.611   4.998  -0.805  1.00  0.00           C  
HETATM   68  O24 UNL     1      -2.299   4.325   0.353  1.00  0.00           O  
HETATM   69  C45 UNL     1      -5.008   4.372  -0.534  1.00  0.00           C  
HETATM   70  O25 UNL     1      -5.277   5.668  -0.095  1.00  0.00           O  
HETATM   71  C46 UNL     1      -6.197   3.770  -1.276  1.00  0.00           C  
HETATM   72  O26 UNL     1      -7.314   3.636  -0.460  1.00  0.00           O  
HETATM   73  C47 UNL     1      -5.793   2.469  -1.925  1.00  0.00           C  
HETATM   74  O27 UNL     1      -5.832   2.560  -3.295  1.00  0.00           O  
HETATM   75  C48 UNL     1      -0.349  -0.010   0.354  1.00  0.00           C  
HETATM   76  C49 UNL     1      -1.236  -1.106  -0.233  1.00  0.00           C  
HETATM   77  C50 UNL     1      -0.216   0.993  -0.744  1.00  0.00           C  
HETATM   78  O28 UNL     1      -0.329   0.677  -1.926  1.00  0.00           O  
HETATM   79  C51 UNL     1       1.011  -0.545   0.642  1.00  0.00           C  
HETATM   80  C52 UNL     1       1.884  -0.653  -0.589  1.00  0.00           C  
HETATM   81  C53 UNL     1       3.236  -1.209  -0.394  1.00  0.00           C  
HETATM   82  C54 UNL     1       3.759  -1.228   1.032  1.00  0.00           C  
HETATM   83  C55 UNL     1       3.486  -2.540   1.687  1.00  0.00           C  
HETATM   84  C56 UNL     1       6.906   0.172  -0.642  1.00  0.00           C  
HETATM   85  C57 UNL     1       7.902   1.107  -0.058  1.00  0.00           C  
HETATM   86  C58 UNL     1       9.208   0.561   0.343  1.00  0.00           C  
HETATM   87  C59 UNL     1      10.222   1.748   0.333  1.00  0.00           C  
HETATM   88  C60 UNL     1       9.313  -0.002   1.721  1.00  0.00           C  
HETATM   89  H1  UNL     1      12.076  -2.692   0.757  1.00  0.00           H  
HETATM   90  H2  UNL     1      12.322  -1.149   1.613  1.00  0.00           H  
HETATM   91  H3  UNL     1      13.364  -2.622   1.999  1.00  0.00           H  
HETATM   92  H4  UNL     1      14.897  -1.910   0.301  1.00  0.00           H  
HETATM   93  H5  UNL     1      15.536  -0.829  -1.495  1.00  0.00           H  
HETATM   94  H6  UNL     1      14.419   0.454  -2.142  1.00  0.00           H  
HETATM   95  H7  UNL     1      14.400  -1.173  -2.866  1.00  0.00           H  
HETATM   96  H8  UNL     1       9.733   0.105  -1.633  1.00  0.00           H  
HETATM   97  H9  UNL     1       8.725  -2.165   0.228  1.00  0.00           H  
HETATM   98  H10 UNL     1      10.168  -2.741  -1.469  1.00  0.00           H  
HETATM   99  H11 UNL     1       6.367  -0.821  -3.054  1.00  0.00           H  
HETATM  100  H12 UNL     1       7.410  -2.237  -3.049  1.00  0.00           H  
HETATM  101  H13 UNL     1      10.406   0.071  -5.396  1.00  0.00           H  
HETATM  102  H14 UNL     1       9.112   1.107  -6.180  1.00  0.00           H  
HETATM  103  H15 UNL     1       9.712   1.460  -4.540  1.00  0.00           H  
HETATM  104  H16 UNL     1       5.620  -2.358  -1.544  1.00  0.00           H  
HETATM  105  H17 UNL     1       6.981  -4.166  -0.331  1.00  0.00           H  
HETATM  106  H18 UNL     1       5.454  -3.242   0.768  1.00  0.00           H  
HETATM  107  H19 UNL     1       6.891  -2.367   1.272  1.00  0.00           H  
HETATM  108  H20 UNL     1       6.748  -0.926   2.615  1.00  0.00           H  
HETATM  109  H21 UNL     1       5.578   0.402   2.626  1.00  0.00           H  
HETATM  110  H22 UNL     1       5.085  -1.206   3.232  1.00  0.00           H  
HETATM  111  H23 UNL     1       5.193   2.060  -0.325  1.00  0.00           H  
HETATM  112  H24 UNL     1       2.946   1.695   0.359  1.00  0.00           H  
HETATM  113  H25 UNL     1       3.868   2.049   1.835  1.00  0.00           H  
HETATM  114  H26 UNL     1       3.633   0.002   2.749  1.00  0.00           H  
HETATM  115  H27 UNL     1       0.672  -1.543   2.999  1.00  0.00           H  
HETATM  116  H28 UNL     1       0.779  -0.020   3.847  1.00  0.00           H  
HETATM  117  H29 UNL     1       2.251  -0.937   3.741  1.00  0.00           H  
HETATM  118  H30 UNL     1       1.441   2.173   1.293  1.00  0.00           H  
HETATM  119  H31 UNL     1       1.734   1.771   3.026  1.00  0.00           H  
HETATM  120  H32 UNL     1      -0.490   1.433   3.424  1.00  0.00           H  
HETATM  121  H33 UNL     1      -0.514   2.619   2.152  1.00  0.00           H  
HETATM  122  H34 UNL     1      -1.444  -0.180   2.152  1.00  0.00           H  
HETATM  123  H35 UNL     1      -3.104  -0.060   2.215  1.00  0.00           H  
HETATM  124  H36 UNL     1      -3.888   0.483   4.293  1.00  0.00           H  
HETATM  125  H37 UNL     1      -5.892   3.656   4.669  1.00  0.00           H  
HETATM  126  H38 UNL     1      -4.613  -1.076   2.562  1.00  0.00           H  
HETATM  127  H39 UNL     1      -6.287  -1.723   3.502  1.00  0.00           H  
HETATM  128  H40 UNL     1      -6.305   1.284   1.876  1.00  0.00           H  
HETATM  129  H41 UNL     1      -7.939   0.920   1.664  1.00  0.00           H  
HETATM  130  H42 UNL     1     -10.129  -0.614   3.349  1.00  0.00           H  
HETATM  131  H43 UNL     1     -10.634  -1.418   1.857  1.00  0.00           H  
HETATM  132  H44 UNL     1     -11.515   0.740   1.776  1.00  0.00           H  
HETATM  133  H45 UNL     1     -10.549   1.515   3.501  1.00  0.00           H  
HETATM  134  H46 UNL     1      -9.547   2.138   0.328  1.00  0.00           H  
HETATM  135  H47 UNL     1     -11.781   1.473  -0.221  1.00  0.00           H  
HETATM  136  H48 UNL     1      -8.356   0.602  -0.883  1.00  0.00           H  
HETATM  137  H49 UNL     1      -8.823  -0.431  -2.224  1.00  0.00           H  
HETATM  138  H50 UNL     1     -12.618  -1.736  -2.721  1.00  0.00           H  
HETATM  139  H51 UNL     1     -12.357  -1.287  -0.279  1.00  0.00           H  
HETATM  140  H52 UNL     1     -11.162  -2.610  -0.147  1.00  0.00           H  
HETATM  141  H53 UNL     1     -12.618  -4.082  -0.456  1.00  0.00           H  
HETATM  142  H54 UNL     1     -11.898  -4.114  -2.469  1.00  0.00           H  
HETATM  143  H55 UNL     1     -11.870  -3.783  -4.534  1.00  0.00           H  
HETATM  144  H56 UNL     1     -10.039  -3.982  -1.093  1.00  0.00           H  
HETATM  145  H57 UNL     1      -8.377  -4.903  -2.590  1.00  0.00           H  
HETATM  146  H58 UNL     1      -7.979  -2.863  -1.658  1.00  0.00           H  
HETATM  147  H59 UNL     1      -8.608  -3.395  -4.003  1.00  0.00           H  
HETATM  148  H60 UNL     1      -4.277  -0.334   0.233  1.00  0.00           H  
HETATM  149  H61 UNL     1      -4.143   1.202  -2.127  1.00  0.00           H  
HETATM  150  H62 UNL     1      -4.051   4.825  -2.402  1.00  0.00           H  
HETATM  151  H63 UNL     1      -1.793   4.830  -1.549  1.00  0.00           H  
HETATM  152  H64 UNL     1      -2.846   6.057  -0.681  1.00  0.00           H  
HETATM  153  H65 UNL     1      -2.460   4.925   1.132  1.00  0.00           H  
HETATM  154  H66 UNL     1      -4.842   3.755   0.369  1.00  0.00           H  
HETATM  155  H67 UNL     1      -5.047   6.297  -0.804  1.00  0.00           H  
HETATM  156  H68 UNL     1      -6.462   4.482  -2.075  1.00  0.00           H  
HETATM  157  H69 UNL     1      -7.757   4.478  -0.283  1.00  0.00           H  
HETATM  158  H70 UNL     1      -6.541   1.711  -1.637  1.00  0.00           H  
HETATM  159  H71 UNL     1      -5.109   3.136  -3.632  1.00  0.00           H  
HETATM  160  H72 UNL     1      -0.618  -1.843  -0.788  1.00  0.00           H  
HETATM  161  H73 UNL     1      -1.765  -1.686   0.561  1.00  0.00           H  
HETATM  162  H74 UNL     1      -1.943  -0.696  -0.982  1.00  0.00           H  
HETATM  163  H75 UNL     1      -0.017   2.049  -0.591  1.00  0.00           H  
HETATM  164  H76 UNL     1       0.841  -1.636   0.919  1.00  0.00           H  
HETATM  165  H77 UNL     1       1.325  -1.386  -1.258  1.00  0.00           H  
HETATM  166  H78 UNL     1       1.852   0.282  -1.202  1.00  0.00           H  
HETATM  167  H79 UNL     1       3.312  -2.283  -0.734  1.00  0.00           H  
HETATM  168  H80 UNL     1       3.973  -0.669  -1.010  1.00  0.00           H  
HETATM  169  H81 UNL     1       2.553  -2.647   2.236  1.00  0.00           H  
HETATM  170  H82 UNL     1       3.518  -3.306   0.831  1.00  0.00           H  
HETATM  171  H83 UNL     1       4.284  -2.904   2.367  1.00  0.00           H  
HETATM  172  H84 UNL     1       6.527   0.711  -1.578  1.00  0.00           H  
HETATM  173  H85 UNL     1       7.443   1.581   0.862  1.00  0.00           H  
HETATM  174  H86 UNL     1       8.097   2.022  -0.700  1.00  0.00           H  
HETATM  175  H87 UNL     1      10.355   2.113  -0.700  1.00  0.00           H  
HETATM  176  H88 UNL     1       9.740   2.528   0.961  1.00  0.00           H  
HETATM  177  H89 UNL     1      11.161   1.465   0.818  1.00  0.00           H  
HETATM  178  H90 UNL     1       9.062  -1.053   1.843  1.00  0.00           H  
HETATM  179  H91 UNL     1      10.322   0.241   2.169  1.00  0.00           H  
HETATM  180  H92 UNL     1       8.604   0.563   2.401  1.00  0.00           H  
CONECT    1    2   89   90   91
CONECT    2    3    3   92
CONECT    3    4    5
CONECT    4   93   94   95
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   86   96
CONECT    9   10   11   97
CONECT   10   98
CONECT   11   12   17   84
CONECT   12   13   99  100
CONECT   13   14
CONECT   14   15   16   16
CONECT   15  101  102  103
CONECT   17   18   19  104
CONECT   18  105
CONECT   19   20  106  107
CONECT   20   21   22   82
CONECT   21  108  109  110
CONECT   22   23   23   84
CONECT   23   24  111
CONECT   24   25  112  113
CONECT   25   26   82  114
CONECT   26   27   28   79
CONECT   27  115  116  117
CONECT   28   29  118  119
CONECT   29   30  120  121
CONECT   30   31   75  122
CONECT   31   32
CONECT   32   33   62  123
CONECT   33   34
CONECT   34   35   38  124
CONECT   35   36   36   37
CONECT   37  125
CONECT   38   39   40  126
CONECT   39  127
CONECT   40   41   62  128
CONECT   41   42
CONECT   42   43   49  129
CONECT   43   44
CONECT   44   45  130  131
CONECT   45   46   47  132
CONECT   46  133
CONECT   47   48   49  134
CONECT   48  135
CONECT   49   50  136
CONECT   50   51
CONECT   51   52   60  137
CONECT   52   53
CONECT   53   54   56  138
CONECT   54   55  139  140
CONECT   55  141
CONECT   56   57   58  142
CONECT   57  143
CONECT   58   59   60  144
CONECT   59  145
CONECT   60   61  146
CONECT   61  147
CONECT   62   63  148
CONECT   63   64
CONECT   64   65   73  149
CONECT   65   66
CONECT   66   67   69  150
CONECT   67   68  151  152
CONECT   68  153
CONECT   69   70   71  154
CONECT   70  155
CONECT   71   72   73  156
CONECT   72  157
CONECT   73   74  158
CONECT   74  159
CONECT   75   76   77   79
CONECT   76  160  161  162
CONECT   77   78   78  163
CONECT   79   80  164
CONECT   80   81  165  166
CONECT   81   82  167  168
CONECT   82   83
CONECT   83  169  170  171
CONECT   84   85  172
CONECT   85   86  173  174
CONECT   86   87   88
CONECT   87  175  176  177
CONECT   88  178  179  180
END
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SMILES for HMDB0036482 (Assamsaponin H)

C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C
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INCHI for HMDB0036482 (Assamsaponin H)

InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-Assamsaponin HHMDB
6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC60H92O28
Average Molecular Weight1261.3557
Monoisotopic Molecular Weight1260.57751236
IUPAC Name6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number316157-17-2
SMILES
C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C
InChI Identifier
InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-
InChI KeyWTISBQNOTSKOOZ-VROXFSQNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Fatty acid ester
  • Pyran
  • Oxane
  • Fatty acyl
  • Hydroxy acid
  • Enoate ester
  • Cyclic alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Primary alcohol
  • Aldehyde
  • Organic oxygen compound
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point206.3 - 207.6 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-364.54830932474
DeepCCS[M+Na]+338.56130932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB015376
KNApSAcK IDC00029757
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751999
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1855481
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.