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Showing metabocard for Agavasaponin C (HMDB0033353)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:04:08 UTC
Update Date2022-03-07 02:53:40 UTC
HMDB IDHMDB0033353
Secondary Accession Numbers
  • HMDB33353
Metabolite Identification
Common NameAgavasaponin C
DescriptionAgavasaponin C, also known as agaveside C, 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. Agavasaponin C is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862393
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033353 (Agavasaponin C)


  Mrv0541 02241218232D          

 64 72  0  0  0  0            999 V2000
    6.4565    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    2.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8783    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3138   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0274   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4574   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1711   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3148   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7434    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
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 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033353 (Agavasaponin C)

HMDB0033353
     RDKit          3D
Agavasaponin C
136144  0  0  0  0  0  0  0  0999 V2000
   13.0478    0.7760   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420    0.4970   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9485   -0.7138   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7418   -0.4282    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422    0.7419    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8352    1.7099   -0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742    1.6591    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1313    0.4100   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    0.5175   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -0.7637   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -0.5014    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -0.9423    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -1.1482    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -2.0696    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.6922    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.4913    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.2827    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -1.1658    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -2.0572   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -2.9195    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -3.2429    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -2.6166    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -3.1127    2.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -3.0583   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672   -2.0190   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -2.3613   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254   -1.5661   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074   -0.2710   -2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7631    0.7573   -3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0528    2.0164   -3.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605   -0.1893   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7874    0.6679   -0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5756    1.7645   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7843    4.9006    0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0610    3.2586    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3639    2.6534    2.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1728    2.9788    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3644    4.0231   -0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9207    1.7145   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9969    1.6235   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0958   -1.5879   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2573   -1.5975   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9819   -2.3220   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4785   -3.6317   -0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1044   -2.0670   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -1.3256   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -0.5700   -2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.0056   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.4967   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -0.6198   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.1168   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.0079    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    1.3659    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719    1.7831    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    3.0012    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.9430    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    1.0659    3.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    1.4471    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221    1.3569    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    2.7596    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3802    1.5869   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0999    1.0453   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538   -0.1214   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8096    0.3112    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5806   -1.0781   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5095   -1.5473    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -0.1704    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561   -1.3556    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    1.6238    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5804    2.6295    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.9711   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481   -1.1119   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -1.6048    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -1.1196    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -1.9235    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -1.7007    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -0.2373    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -2.2207    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -3.0756    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -2.6320    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.7371    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.4955    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -2.0879   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.6720   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -4.3561    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.5064    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -2.8678    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -2.5923    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -3.9627   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7322   -4.0139   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -3.2980   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -2.8064   -3.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072   -0.7912   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.4973   -3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.1257   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.7725   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    0.8186    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    1.3205   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -2.0860   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -0.4181   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -1.3024   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    0.1427   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    1.4329    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    2.0917    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923    1.8182    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    0.0771    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7769    3.4390    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095    3.1931    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033353 (Agavasaponin C)


  Mrv0541 02241218232D          

 64 72  0  0  0  0            999 V2000
    6.4565    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    2.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
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 54 60  1  0  0  0  0
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 56 62  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3

> <INCHI_KEY>
KTFHPQODYKNDKE-UHFFFAOYSA-N

> <FORMULA>
C45H72O19

> <MOLECULAR_WEIGHT>
917.0418

> <EXACT_MASS>
916.466780122

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
98.45398071996686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.6469053629999976

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.230136777517238

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77557056611614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780813790727

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
217.34900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033353 (Agavasaponin C)

HMDB0033353
     RDKit          3D
Agavasaponin C
136144  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0033353 (Agavasaponin C)

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  O   UNK     0      12.052   1.190   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.052   2.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.890   4.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.138   5.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.544   4.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.789   5.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.112   4.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.589   3.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.683   1.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.589   0.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.683  -0.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.217  -0.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.885  -0.825   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.885  -2.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.551  -3.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.216  -2.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.884  -3.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.549  -2.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.549  -0.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.884  -0.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.216  -0.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.216   0.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.379   3.017   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.217   1.485   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.885   2.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.551   1.485   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.551  -0.055   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.885   3.795   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.706   3.009   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.459   2.104   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.217  -3.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.118  -2.365   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.118  -0.825   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.452  -0.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.452   1.485   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.784   2.255   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.452  -4.675   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.452  -3.135   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.784  -2.365   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.119  -3.135   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.784  -0.825   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.119  -0.055   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.454  -0.825   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.454  -2.365   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.786  -3.135   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.786  -4.675   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.121  -5.445   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.786   1.485   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.786  -0.055   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.121  -0.825   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.453  -0.055   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.121  -2.365   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.453  -3.135   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -11.788  -2.365   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -11.788  -0.825   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -13.122  -0.055   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.122   1.485   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.454   2.255   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -13.122  -4.675   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -13.122  -3.135   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.454  -2.365   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -14.454  -0.825   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -15.789  -0.055   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -15.789  -3.135   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    8   30                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   24                                                  
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22   27                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    9   12   23   25                                             
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   13   21   26                                                  
CONECT   28   25                                                            
CONECT   29    5   30                                                       
CONECT   30    2   29                                                       
CONECT   31   18   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   32   37   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   34   39   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   45   50   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   54   59   61                                                  
CONECT   61   60   62   64                                                  
CONECT   62   56   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END
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3D PDB for HMDB0033353 (Agavasaponin C)

COMPND    HMDB0033353
HETATM    1  C1  UNL     1      13.048   0.776  -1.755  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.842   0.497  -0.298  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.948  -0.714  -0.165  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.742  -0.428   0.703  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.942   0.742   0.179  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.835   1.710  -0.293  1.00  0.00           O  
HETATM    7  C6  UNL     1      12.074   1.659   0.320  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.131   0.410  -0.875  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.812   0.518  -0.499  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.175  -0.764  -0.086  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.466  -0.501   1.217  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.063  -0.942   1.081  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.307  -1.148   2.361  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.156  -2.070   1.997  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.389  -1.692   0.798  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.916  -1.491   1.217  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.052  -1.283   0.008  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.261  -1.166   0.386  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.113  -2.057  -0.248  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.796  -2.920   0.525  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.080  -3.243   0.249  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.968  -2.617   1.330  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.623  -3.113   2.594  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.612  -3.058  -1.111  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.567  -2.019  -1.090  1.00  0.00           O  
HETATM   26  C20 UNL     1      -6.720  -2.361  -1.782  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.825  -1.566  -2.930  1.00  0.00           O  
HETATM   28  C21 UNL     1      -7.107  -0.271  -2.459  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.763   0.757  -3.514  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.053   2.016  -3.006  1.00  0.00           O  
HETATM   31  C23 UNL     1      -8.561  -0.189  -2.012  1.00  0.00           C  
HETATM   32  O9  UNL     1      -8.787   0.668  -0.972  1.00  0.00           O  
HETATM   33  C24 UNL     1      -9.576   1.765  -1.243  1.00  0.00           C  
HETATM   34  O10 UNL     1      -8.929   2.893  -0.759  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.791   2.733   0.624  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.638   3.551   1.165  1.00  0.00           C  
HETATM   37  O11 UNL     1      -7.784   4.901   0.939  1.00  0.00           O  
HETATM   38  C27 UNL     1     -10.061   3.259   1.272  1.00  0.00           C  
HETATM   39  O12 UNL     1     -10.364   2.653   2.468  1.00  0.00           O  
HETATM   40  C28 UNL     1     -11.173   2.979   0.281  1.00  0.00           C  
HETATM   41  O13 UNL     1     -11.364   4.023  -0.589  1.00  0.00           O  
HETATM   42  C29 UNL     1     -10.921   1.714  -0.498  1.00  0.00           C  
HETATM   43  O14 UNL     1     -11.997   1.624  -1.412  1.00  0.00           O  
HETATM   44  C30 UNL     1      -9.096  -1.588  -1.731  1.00  0.00           C  
HETATM   45  O15 UNL     1     -10.257  -1.597  -1.009  1.00  0.00           O  
HETATM   46  C31 UNL     1      -7.982  -2.322  -0.994  1.00  0.00           C  
HETATM   47  O16 UNL     1      -8.479  -3.632  -0.791  1.00  0.00           O  
HETATM   48  C32 UNL     1      -3.549  -2.503  -2.089  1.00  0.00           C  
HETATM   49  O17 UNL     1      -4.104  -2.067  -3.263  1.00  0.00           O  
HETATM   50  C33 UNL     1      -2.965  -1.326  -1.303  1.00  0.00           C  
HETATM   51  O18 UNL     1      -2.107  -0.570  -2.086  1.00  0.00           O  
HETATM   52  C34 UNL     1       0.531  -0.006  -0.667  1.00  0.00           C  
HETATM   53  C35 UNL     1       1.839   0.497  -0.087  1.00  0.00           C  
HETATM   54  C36 UNL     1       2.897  -0.620  -0.081  1.00  0.00           C  
HETATM   55  C37 UNL     1       2.977  -1.117  -1.534  1.00  0.00           C  
HETATM   56  C38 UNL     1       4.211  -0.008   0.240  1.00  0.00           C  
HETATM   57  C39 UNL     1       4.139   1.366   0.869  1.00  0.00           C  
HETATM   58  C40 UNL     1       5.472   1.783   1.314  1.00  0.00           C  
HETATM   59  O19 UNL     1       5.636   3.001   1.492  1.00  0.00           O  
HETATM   60  C41 UNL     1       6.644   0.943   1.575  1.00  0.00           C  
HETATM   61  C42 UNL     1       6.992   1.066   3.050  1.00  0.00           C  
HETATM   62  C43 UNL     1       7.758   1.447   0.687  1.00  0.00           C  
HETATM   63  C44 UNL     1       9.122   1.357   1.272  1.00  0.00           C  
HETATM   64  C45 UNL     1       9.643   2.760   1.609  1.00  0.00           C  
HETATM   65  H1  UNL     1      12.380   1.587  -2.078  1.00  0.00           H  
HETATM   66  H2  UNL     1      14.100   1.045  -1.941  1.00  0.00           H  
HETATM   67  H3  UNL     1      12.754  -0.121  -2.368  1.00  0.00           H  
HETATM   68  H4  UNL     1      13.810   0.311   0.233  1.00  0.00           H  
HETATM   69  H5  UNL     1      11.581  -1.078  -1.141  1.00  0.00           H  
HETATM   70  H6  UNL     1      12.510  -1.547   0.334  1.00  0.00           H  
HETATM   71  H7  UNL     1      11.097  -0.170   1.713  1.00  0.00           H  
HETATM   72  H8  UNL     1      10.156  -1.356   0.766  1.00  0.00           H  
HETATM   73  H9  UNL     1      12.038   1.624   1.408  1.00  0.00           H  
HETATM   74  H10 UNL     1      12.580   2.629   0.052  1.00  0.00           H  
HETATM   75  H11 UNL     1       7.247   0.971  -1.350  1.00  0.00           H  
HETATM   76  H12 UNL     1       6.448  -1.112  -0.879  1.00  0.00           H  
HETATM   77  H13 UNL     1       7.901  -1.605   0.008  1.00  0.00           H  
HETATM   78  H14 UNL     1       6.959  -1.120   1.994  1.00  0.00           H  
HETATM   79  H15 UNL     1       5.070  -1.924   0.543  1.00  0.00           H  
HETATM   80  H16 UNL     1       4.917  -1.701   3.128  1.00  0.00           H  
HETATM   81  H17 UNL     1       3.880  -0.237   2.780  1.00  0.00           H  
HETATM   82  H18 UNL     1       2.480  -2.221   2.865  1.00  0.00           H  
HETATM   83  H19 UNL     1       3.652  -3.076   1.836  1.00  0.00           H  
HETATM   84  H20 UNL     1       2.306  -2.632   0.157  1.00  0.00           H  
HETATM   85  H21 UNL     1       0.828  -0.737   1.997  1.00  0.00           H  
HETATM   86  H22 UNL     1       0.616  -2.495   1.639  1.00  0.00           H  
HETATM   87  H23 UNL     1       0.250  -2.088  -0.711  1.00  0.00           H  
HETATM   88  H24 UNL     1      -1.429  -2.672  -0.916  1.00  0.00           H  
HETATM   89  H25 UNL     1      -4.174  -4.356   0.463  1.00  0.00           H  
HETATM   90  H26 UNL     1      -4.789  -1.506   1.388  1.00  0.00           H  
HETATM   91  H27 UNL     1      -6.035  -2.868   1.176  1.00  0.00           H  
HETATM   92  H28 UNL     1      -3.820  -2.592   2.904  1.00  0.00           H  
HETATM   93  H29 UNL     1      -4.975  -3.963  -1.616  1.00  0.00           H  
HETATM   94  H30 UNL     1      -6.567  -3.393  -2.164  1.00  0.00           H  
HETATM   95  H31 UNL     1      -6.474  -0.097  -1.590  1.00  0.00           H  
HETATM   96  H32 UNL     1      -7.422   0.633  -4.424  1.00  0.00           H  
HETATM   97  H33 UNL     1      -5.702   0.645  -3.800  1.00  0.00           H  
HETATM   98  H34 UNL     1      -6.156   2.438  -2.809  1.00  0.00           H  
HETATM   99  H35 UNL     1      -9.112   0.182  -2.898  1.00  0.00           H  
HETATM  100  H36 UNL     1      -9.870   1.826  -2.314  1.00  0.00           H  
HETATM  101  H37 UNL     1      -8.660   1.703   0.947  1.00  0.00           H  
HETATM  102  H38 UNL     1      -6.664   3.146   0.826  1.00  0.00           H  
HETATM  103  H39 UNL     1      -7.649   3.376   2.281  1.00  0.00           H  
HETATM  104  H40 UNL     1      -8.218   5.311   1.711  1.00  0.00           H  
HETATM  105  H41 UNL     1      -9.995   4.369   1.372  1.00  0.00           H  
HETATM  106  H42 UNL     1     -11.180   2.111   2.408  1.00  0.00           H  
HETATM  107  H43 UNL     1     -12.100   2.824   0.859  1.00  0.00           H  
HETATM  108  H44 UNL     1     -11.274   3.704  -1.518  1.00  0.00           H  
HETATM  109  H45 UNL     1     -10.960   0.806   0.125  1.00  0.00           H  
HETATM  110  H46 UNL     1     -12.581   0.865  -1.231  1.00  0.00           H  
HETATM  111  H47 UNL     1      -9.249  -2.080  -2.703  1.00  0.00           H  
HETATM  112  H48 UNL     1      -9.993  -1.763  -0.049  1.00  0.00           H  
HETATM  113  H49 UNL     1      -7.909  -1.875   0.008  1.00  0.00           H  
HETATM  114  H50 UNL     1      -8.732  -4.014  -1.677  1.00  0.00           H  
HETATM  115  H51 UNL     1      -2.789  -3.298  -2.245  1.00  0.00           H  
HETATM  116  H52 UNL     1      -4.053  -2.806  -3.932  1.00  0.00           H  
HETATM  117  H53 UNL     1      -3.807  -0.791  -0.877  1.00  0.00           H  
HETATM  118  H54 UNL     1      -2.414  -0.497  -3.026  1.00  0.00           H  
HETATM  119  H55 UNL     1       0.584  -0.126  -1.767  1.00  0.00           H  
HETATM  120  H56 UNL     1      -0.229   0.772  -0.459  1.00  0.00           H  
HETATM  121  H57 UNL     1       1.617   0.819   0.949  1.00  0.00           H  
HETATM  122  H58 UNL     1       2.186   1.320  -0.747  1.00  0.00           H  
HETATM  123  H59 UNL     1       2.452  -2.086  -1.609  1.00  0.00           H  
HETATM  124  H60 UNL     1       2.534  -0.418  -2.237  1.00  0.00           H  
HETATM  125  H61 UNL     1       4.040  -1.302  -1.801  1.00  0.00           H  
HETATM  126  H62 UNL     1       4.790   0.143  -0.693  1.00  0.00           H  
HETATM  127  H63 UNL     1       3.437   1.433   1.712  1.00  0.00           H  
HETATM  128  H64 UNL     1       3.861   2.092   0.046  1.00  0.00           H  
HETATM  129  H65 UNL     1       7.792   1.818   3.230  1.00  0.00           H  
HETATM  130  H66 UNL     1       7.229   0.077   3.494  1.00  0.00           H  
HETATM  131  H67 UNL     1       6.097   1.425   3.600  1.00  0.00           H  
HETATM  132  H68 UNL     1       7.569   2.485   0.338  1.00  0.00           H  
HETATM  133  H69 UNL     1       9.215   0.742   2.176  1.00  0.00           H  
HETATM  134  H70 UNL     1      10.249   2.762   2.529  1.00  0.00           H  
HETATM  135  H71 UNL     1       8.777   3.439   1.777  1.00  0.00           H  
HETATM  136  H72 UNL     1      10.210   3.193   0.759  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    7   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6    8   63
CONECT    6    7
CONECT    7   73   74
CONECT    8    9
CONECT    9   10   62   75
CONECT   10   11   76   77
CONECT   11   12   60   78
CONECT   12   13   56   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   54   84
CONECT   16   17   85   86
CONECT   17   18   52   87
CONECT   18   19
CONECT   19   20   50   88
CONECT   20   21
CONECT   21   22   24   89
CONECT   22   23   90   91
CONECT   23   92
CONECT   24   25   48   93
CONECT   25   26
CONECT   26   27   46   94
CONECT   27   28
CONECT   28   29   31   95
CONECT   29   30   96   97
CONECT   30   98
CONECT   31   32   44   99
CONECT   32   33
CONECT   33   34   42  100
CONECT   34   35
CONECT   35   36   38  101
CONECT   36   37  102  103
CONECT   37  104
CONECT   38   39   40  105
CONECT   39  106
CONECT   40   41   42  107
CONECT   41  108
CONECT   42   43  109
CONECT   43  110
CONECT   44   45   46  111
CONECT   45  112
CONECT   46   47  113
CONECT   47  114
CONECT   48   49   50  115
CONECT   49  116
CONECT   50   51  117
CONECT   51  118
CONECT   52   53  119  120
CONECT   53   54  121  122
CONECT   54   55   56
CONECT   55  123  124  125
CONECT   56   57  126
CONECT   57   58  127  128
CONECT   58   59   59   60
CONECT   60   61   62
CONECT   61  129  130  131
CONECT   62   63  132
CONECT   63   64  133
CONECT   64  134  135  136
END
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SMILES for HMDB0033353 (Agavasaponin C)

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0033353 (Agavasaponin C)

InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Agavesaponin CHMDB
Agaveside CHMDB
Agavoside CHMDB
Chemical FormulaC45H72O19
Average Molecular Weight917.0418
Monoisotopic Molecular Weight916.466780122
IUPAC Name16'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one
Traditional Name16'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one
CAS Registry Number56316-35-9
SMILES
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3
InChI KeyKTFHPQODYKNDKE-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 Parents
Substituents
  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 12-oxosteroid
  • Oxosteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary alcohol
  • Carbonyl group
  • Organic oxide
  • 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 Point275 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.83 g/LALOGPS
logP-0.26ALOGPS
logP-0.65ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area293.21 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity217.35 m³·mol⁻¹ChemAxon
Polarizability98.45 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-2H]-319.83230932474
DeepCCS[M+Na]+294.12730932474
AllCCS[M+H]+283.332859911
AllCCS[M+H-H2O]+283.832859911
AllCCS[M+NH4]+282.932859911
AllCCS[M+Na]+282.732859911
AllCCS[M-H]-266.932859911
AllCCS[M+Na-2H]-272.832859911
AllCCS[M+HCOO]-279.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 10V, Positive-QTOFsplash10-02d4-3001960651-4cb472c67492d27b194d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 20V, Positive-QTOFsplash10-001r-2211940300-df09d9484fd4e63148392016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 40V, Positive-QTOFsplash10-02ai-7403930100-64b5f4278ebe0a610f0b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 10V, Negative-QTOFsplash10-016r-6430940464-95d0c7d96ffbc4fd6a422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 20V, Negative-QTOFsplash10-004i-3412940340-9487d34b32f46648636e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 40V, Negative-QTOFsplash10-004i-4500920000-39446000a3d8c254b2532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 10V, Negative-QTOFsplash10-014i-0100020319-4b483d781ae541c1a3522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 20V, Negative-QTOFsplash10-014i-6503320389-8467b23f8731bede97db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 40V, Negative-QTOFsplash10-0a6r-9500360100-f23f5335df21246bf6512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 10V, Positive-QTOFsplash10-00kb-0903130558-824f5f9cf9a68159154f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 20V, Positive-QTOFsplash10-040s-2902310111-a0c158ad00388e89e31d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agavasaponin C 40V, Positive-QTOFsplash10-0002-7900300000-a68e6c80625557bb08fc2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 IDFDB011381
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85137950
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.