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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:04:08 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033353

Secondary Accession Numbers

HMDB33353

Metabolite Identification

Common Name

Agavasaponin C

Description

Agavasaponin 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. Based on a literature review a significant number of articles have been published on Agavasaponin C.

Structure

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


  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
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 60  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 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

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
   -8.9287    2.8932   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7910    2.7333    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6380    3.5510    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5493   -2.5030   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -6.5674   -3.3929   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218232D          

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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

$$$$

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

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
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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
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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

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

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
   -8.9287    2.8932   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7910    2.7333    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6380    3.5510    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5493   -2.5030   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
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    9.2147    0.7422    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Agavesaponin C	HMDB
Agaveside C	HMDB
Agavoside C	HMDB

Chemical Formula

C₄₅H₇₂O₁₉

Average Molecular Weight

917.0418

Monoisotopic Molecular Weight

916.466780122

IUPAC Name

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

Traditional Name

CAS Registry Number

56316-35-9

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 Key

KTFHPQODYKNDKE-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal 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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033353)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033353)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033353)

Source

Endogenous

Endogenous (HMDB: HMDB0033353)

Plant

Plant (HMDB: HMDB0033353)

Animal

Animal (HMDB: HMDB0033353)

Exogenous

Food

Food (HMDB: HMDB0033353)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0033353)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033353)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033353)

Lipid metabolism pathway (HMDB: HMDB0033353)

Cellular process

Cell signaling (HMDB: HMDB0033353)

Biochemical process

Lipid transport (HMDB: HMDB0033353)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033353)

Molecular messenger

Signaling molecule (HMDB: HMDB0033353)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033353)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	275 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.65	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	217.35 m³·mol⁻¹	ChemAxon
Polarizability	98.45 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	319.832	30932474
DeepCCS	[M+Na]+	294.127	30932474
AllCCS	[M+H]+	283.3	32859911
AllCCS	[M+H-H2O]+	283.8	32859911
AllCCS	[M+NH4]+	282.9	32859911
AllCCS	[M+Na]+	282.7	32859911
AllCCS	[M-H]-	266.9	32859911
AllCCS	[M+Na-2H]-	272.8	32859911
AllCCS	[M+HCOO]-	279.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.52 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5276 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.04 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	210.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3370.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	157.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	450.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	578.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	608.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1002.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	578.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1631.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	325.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	130.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 10V, Positive-QTOF	splash10-02d4-3001960651-4cb472c67492d27b194d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 20V, Positive-QTOF	splash10-001r-2211940300-df09d9484fd4e6314839	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 40V, Positive-QTOF	splash10-02ai-7403930100-64b5f4278ebe0a610f0b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 10V, Negative-QTOF	splash10-016r-6430940464-95d0c7d96ffbc4fd6a42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 20V, Negative-QTOF	splash10-004i-3412940340-9487d34b32f46648636e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 40V, Negative-QTOF	splash10-004i-4500920000-39446000a3d8c254b253	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 10V, Negative-QTOF	splash10-014i-0100020319-4b483d781ae541c1a352	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 20V, Negative-QTOF	splash10-014i-6503320389-8467b23f8731bede97db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 40V, Negative-QTOF	splash10-0a6r-9500360100-f23f5335df21246bf651	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 10V, Positive-QTOF	splash10-00kb-0903130558-824f5f9cf9a68159154f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 20V, Positive-QTOF	splash10-040s-2902310111-a0c158ad00388e89e31d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavasaponin C 40V, Positive-QTOF	splash10-0002-7900300000-a68e6c80625557bb08fc	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011381

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85137950

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1835091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Agavasaponin C (HMDB0033353)

MOL for HMDB0033353 (Agavasaponin C)

3D MOL for HMDB0033353 (Agavasaponin C)

3D SDF for HMDB0033353 (Agavasaponin C)

3D-SDF for HMDB0033353 (Agavasaponin C)

PDB for HMDB0033353 (Agavasaponin C)

3D PDB for HMDB0033353 (Agavasaponin C)

SMILES for HMDB0033353 (Agavasaponin C)

INCHI for HMDB0033353 (Agavasaponin C)

Structure for HMDB0033353 (Agavasaponin C)

3D Structure for HMDB0033353 (Agavasaponin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra