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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:06:29 UTC

Update Date

2021-09-26 23:15:27 UTC

HMDB ID

HMDB0258497

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Stichoposide

Description

Stichoposide, also known as holotoxin A1, belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on Stichoposide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Stichoposide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Stichoposide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112122062D          

 56 62  0  0  0  0            999 V2000
    8.9081    4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    4.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    3.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    2.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412    2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4378    1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    4.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    5.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    5.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 30 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 53  1  0  0  0  0
  5 54  1  0  0  0  0
  4 55  1  0  0  0  0
  3 56  1  0  0  0  0
M  END

HMDB0258497
     RDKit          3D
Stichoposide
124130  0  0  0  0  0  0  0  0999 V2000
    8.6866    4.7042    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    3.3862    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    2.9410    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    2.6278    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.3704    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788    0.2865    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869    0.1126    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702   -0.2224    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.2567   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    1.3155    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.7481    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    3.1608   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.9405   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.1781   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.2492   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.0472   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.8941    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.8942    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.2249    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.9607   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.6604   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -2.7840   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -3.2862   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -4.2676   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -5.4757    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -4.8696   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -3.7217    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -2.2616    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -1.9741   -0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -1.6089   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -2.5126   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941   -2.0725   -2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -1.3264   -3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -1.0352   -4.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.0448   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    0.1307   -2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -0.1929   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    0.7198   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    1.3694    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    2.7381    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0515    3.3632    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944    4.8164    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519    2.7816    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3329    3.6677    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    2.1565    2.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010    1.3885    3.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030    1.3207    2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005    1.8142    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -1.4049    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -2.1233    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -2.5811    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.1079   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    0.1596   -2.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.4414   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    2.3550   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.4721    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9452    4.6871    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    5.4873    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179    5.0233    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    1.1420    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.4129   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -0.6694    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.7820   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -0.4656    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091    0.6007    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541   -1.1131    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4032    0.8914   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    2.0039   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049    1.7267    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    0.2692    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.9049    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    3.8109   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    3.6288    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    3.2511   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.3423    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -1.5178    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.7036    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.2979    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.2710    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -1.4483   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -3.5825   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.3837   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -3.8072   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -6.2882    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -5.8393    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -5.2949    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -5.3815   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -4.1770   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -5.6997   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -4.1877   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -4.1195    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -2.0509    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -1.6273    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873   -2.9893   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   -1.5047   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963   -2.0150   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194   -1.8187   -4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.7886   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    0.7944   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -0.1121   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493    1.0285    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    3.3559   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692    5.3380    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    5.3283   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215    4.9449    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.9309    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203    3.3395    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9608    3.0030    3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8851    0.8926    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.2998    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    2.8166    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.9252   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.5435    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -1.7749    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -3.4772    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -2.6561    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.4612   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.9213   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.8150   -3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.8871   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.3778   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    2.8645   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    3.1107    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    1.4853    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 18 19  1  0
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 49112  1  0
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 53118  1  0
 53119  1  0
 54120  1  0
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 55122  1  0
 55123  1  0
 56124  1  0
M  END


  Mrv1652309112122062D          

 56 62  0  0  0  0            999 V2000
    8.9081    4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    4.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    3.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    2.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412    2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4378    1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    4.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    5.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    5.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 30 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 53  1  0  0  0  0
  5 54  1  0  0  0  0
  4 55  1  0  0  0  0
  3 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258497

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(CC45C)OC4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C2(C)CCC13)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O13/c1-21(2)16-24(53-23(4)44)19-42(9)30-13-14-41(8)27-10-11-29-39(5,6)17-25(18-40(29,7)26(27)12-15-43(30,41)38(50)56-42)54-37-35(32(47)28(45)20-51-37)55-36-34(49)33(48)31(46)22(3)52-36/h10,21-22,24-26,28-37,45-49H,11-20H2,1-9H3

> <INCHI_KEY>
LZPPMXGTNICIOQ-UHFFFAOYSA-N

> <FORMULA>
C43H68O13

> <MOLECULAR_WEIGHT>
793.004

> <EXACT_MASS>
792.46599225

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.74486030321708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[15-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]-4-methylpentan-2-yl acetate

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.6581453603333305

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.787534552528289

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.127001146393434

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774542682637

> <JCHEM_POLAR_SURFACE_AREA>
190.67

> <JCHEM_REFRACTIVITY>
202.12020000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[15-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]-4-methylpentan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258497
     RDKit          3D
Stichoposide
124130  0  0  0  0  0  0  0  0999 V2000
    8.6866    4.7042    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    3.3862    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    2.9410    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    2.6278    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.3704    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788    0.2865    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869    0.1126    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702   -0.2224    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.2567   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    1.3155    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.7481    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    3.1608   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.9405   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.1781   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.2492   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.0472   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.8941    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.8942    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.2249    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.9607   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.6604   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -2.7840   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -3.2862   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -4.2676   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -5.4757    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -4.8696   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -3.7217    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -2.2616    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -1.9741   -0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -1.6089   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -2.5126   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941   -2.0725   -2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -1.3264   -3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -1.0352   -4.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.0448   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    0.1307   -2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -0.1929   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    0.7198   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    1.3694    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    2.7381    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0515    3.3632    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7647    3.1107    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    1.4853    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.628   8.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.100   8.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.173   9.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.644   9.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.043   7.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.970   6.612   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.498   6.800   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.368   5.195   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.295   3.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.824   4.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.751   2.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.149   1.505   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.620   1.317   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.693   2.547   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.165   2.359   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.506   0.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.051   1.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.137  -1.278   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.110   0.233   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.201  -0.574   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.556   0.159   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.868  -0.648   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.223   0.084   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.825  -2.188   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.158  -2.113   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.196  -2.845   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.508  -2.038   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.240  -4.385   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.568  -3.777   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.284  -2.356   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.130  -3.227   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.279   3.111   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.425   5.570   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.514   7.654   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.718  10.490   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.775  10.865   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   53                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   50   51                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24   16                                                       
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33   36                                             
CONECT   30   29   22   31   49                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   38   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36                                                            
CONECT   38   34                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   30                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   11                                                            
CONECT   53   10                                                            
CONECT   54    5                                                            
CONECT   55    4                                                            
CONECT   56    3                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0258497
HETATM    1  C1  UNL     1       8.687   4.704   1.103  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.205   3.386   1.562  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.535   2.941   2.687  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.389   2.628   0.766  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.865   1.370   1.076  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.379   0.286   0.191  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.887   0.113   0.262  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.370  -0.222   1.643  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.652   1.257  -0.309  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.380   1.315   1.247  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.585   1.748   0.042  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.948   3.161  -0.252  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.974   0.940  -1.057  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.164  -0.178  -1.078  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.454  -1.249  -1.656  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.905   0.047  -0.328  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.789  -0.894   0.779  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.690  -1.894   0.817  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.416  -1.225   0.291  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.788  -0.961  -1.113  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.299  -1.660  -2.083  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.666  -2.784  -1.897  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.652  -3.286  -0.476  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.767  -4.268  -0.339  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.371  -5.476   0.503  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.050  -4.870  -1.723  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.026  -3.722   0.203  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.250  -2.262   0.193  1.00  0.00           C  
HETATM   29  O5  UNL     1      -4.040  -1.974  -0.953  1.00  0.00           O  
HETATM   30  C25 UNL     1      -5.324  -1.609  -0.655  1.00  0.00           C  
HETATM   31  O6  UNL     1      -6.272  -2.513  -1.150  1.00  0.00           O  
HETATM   32  C26 UNL     1      -6.894  -2.072  -2.298  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.924  -1.326  -3.192  1.00  0.00           C  
HETATM   34  O7  UNL     1      -6.630  -1.035  -4.380  1.00  0.00           O  
HETATM   35  C28 UNL     1      -5.435  -0.045  -2.528  1.00  0.00           C  
HETATM   36  O8  UNL     1      -4.068   0.131  -2.713  1.00  0.00           O  
HETATM   37  C29 UNL     1      -5.693  -0.193  -1.072  1.00  0.00           C  
HETATM   38  O9  UNL     1      -5.049   0.720  -0.255  1.00  0.00           O  
HETATM   39  C30 UNL     1      -5.899   1.369   0.610  1.00  0.00           C  
HETATM   40  O10 UNL     1      -5.896   2.738   0.250  1.00  0.00           O  
HETATM   41  C31 UNL     1      -7.052   3.363   0.718  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.694   4.816   0.974  1.00  0.00           C  
HETATM   43  C33 UNL     1      -7.552   2.782   2.001  1.00  0.00           C  
HETATM   44  O11 UNL     1      -8.333   3.668   2.729  1.00  0.00           O  
HETATM   45  C34 UNL     1      -6.471   2.157   2.849  1.00  0.00           C  
HETATM   46  O12 UNL     1      -7.101   1.388   3.830  1.00  0.00           O  
HETATM   47  C35 UNL     1      -5.503   1.321   2.047  1.00  0.00           C  
HETATM   48  O13 UNL     1      -4.200   1.814   2.247  1.00  0.00           O  
HETATM   49  C36 UNL     1      -2.056  -1.405   0.212  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.777  -2.123   0.485  1.00  0.00           C  
HETATM   51  C38 UNL     1      -0.690  -2.581   1.935  1.00  0.00           C  
HETATM   52  C39 UNL     1       1.782   0.108  -1.318  1.00  0.00           C  
HETATM   53  C40 UNL     1       2.314   0.160  -2.729  1.00  0.00           C  
HETATM   54  C41 UNL     1       1.074   1.441  -1.059  1.00  0.00           C  
HETATM   55  C42 UNL     1       2.209   2.355  -0.594  1.00  0.00           C  
HETATM   56  C43 UNL     1       3.116   1.472   0.211  1.00  0.00           C  
HETATM   57  H1  UNL     1       8.945   4.687   0.006  1.00  0.00           H  
HETATM   58  H2  UNL     1       7.900   5.487   1.189  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.618   5.023   1.610  1.00  0.00           H  
HETATM   60  H4  UNL     1       7.289   1.142   2.111  1.00  0.00           H  
HETATM   61  H5  UNL     1       7.147   0.413  -0.889  1.00  0.00           H  
HETATM   62  H6  UNL     1       6.925  -0.669   0.516  1.00  0.00           H  
HETATM   63  H7  UNL     1       9.099  -0.782  -0.381  1.00  0.00           H  
HETATM   64  H8  UNL     1       8.559  -0.466   2.341  1.00  0.00           H  
HETATM   65  H9  UNL     1      10.009   0.601   2.074  1.00  0.00           H  
HETATM   66  H10 UNL     1      10.054  -1.113   1.644  1.00  0.00           H  
HETATM   67  H11 UNL     1      10.403   0.891  -1.073  1.00  0.00           H  
HETATM   68  H12 UNL     1       9.034   2.004  -0.833  1.00  0.00           H  
HETATM   69  H13 UNL     1      10.305   1.727   0.474  1.00  0.00           H  
HETATM   70  H14 UNL     1       5.119   0.269   1.500  1.00  0.00           H  
HETATM   71  H15 UNL     1       5.041   1.905   2.145  1.00  0.00           H  
HETATM   72  H16 UNL     1       4.127   3.811  -0.569  1.00  0.00           H  
HETATM   73  H17 UNL     1       5.306   3.629   0.718  1.00  0.00           H  
HETATM   74  H18 UNL     1       5.848   3.251  -0.914  1.00  0.00           H  
HETATM   75  H19 UNL     1       2.756  -0.342   1.766  1.00  0.00           H  
HETATM   76  H20 UNL     1       3.738  -1.518   0.880  1.00  0.00           H  
HETATM   77  H21 UNL     1       1.971  -2.704   0.077  1.00  0.00           H  
HETATM   78  H22 UNL     1       1.594  -2.298   1.820  1.00  0.00           H  
HETATM   79  H23 UNL     1       0.303  -0.271   0.874  1.00  0.00           H  
HETATM   80  H24 UNL     1       0.584  -1.448  -3.105  1.00  0.00           H  
HETATM   81  H25 UNL     1      -0.397  -3.582  -2.604  1.00  0.00           H  
HETATM   82  H26 UNL     1      -1.651  -2.384  -2.177  1.00  0.00           H  
HETATM   83  H27 UNL     1       0.295  -3.807  -0.236  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.072  -6.288   0.220  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.353  -5.839   0.265  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.543  -5.295   1.580  1.00  0.00           H  
HETATM   87  H31 UNL     1      -1.143  -5.382  -2.050  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.517  -4.177  -2.415  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.811  -5.700  -1.585  1.00  0.00           H  
HETATM   90  H34 UNL     1      -3.941  -4.188  -0.290  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.144  -4.120   1.266  1.00  0.00           H  
HETATM   92  H36 UNL     1      -3.965  -2.051   1.040  1.00  0.00           H  
HETATM   93  H37 UNL     1      -5.453  -1.627   0.450  1.00  0.00           H  
HETATM   94  H38 UNL     1      -7.187  -2.989  -2.885  1.00  0.00           H  
HETATM   95  H39 UNL     1      -7.830  -1.505  -2.120  1.00  0.00           H  
HETATM   96  H40 UNL     1      -5.096  -2.015  -3.436  1.00  0.00           H  
HETATM   97  H41 UNL     1      -7.219  -1.819  -4.586  1.00  0.00           H  
HETATM   98  H42 UNL     1      -5.943   0.789  -3.015  1.00  0.00           H  
HETATM   99  H43 UNL     1      -3.866   0.794  -3.420  1.00  0.00           H  
HETATM  100  H44 UNL     1      -6.789  -0.112  -0.805  1.00  0.00           H  
HETATM  101  H45 UNL     1      -6.949   1.029   0.510  1.00  0.00           H  
HETATM  102  H46 UNL     1      -7.829   3.356  -0.085  1.00  0.00           H  
HETATM  103  H47 UNL     1      -7.569   5.338   1.461  1.00  0.00           H  
HETATM  104  H48 UNL     1      -6.589   5.328  -0.015  1.00  0.00           H  
HETATM  105  H49 UNL     1      -5.822   4.945   1.611  1.00  0.00           H  
HETATM  106  H50 UNL     1      -8.250   1.931   1.744  1.00  0.00           H  
HETATM  107  H51 UNL     1      -8.420   3.340   3.660  1.00  0.00           H  
HETATM  108  H52 UNL     1      -5.961   3.003   3.384  1.00  0.00           H  
HETATM  109  H53 UNL     1      -7.885   0.893   3.487  1.00  0.00           H  
HETATM  110  H54 UNL     1      -5.503   0.300   2.480  1.00  0.00           H  
HETATM  111  H55 UNL     1      -4.236   2.817   2.372  1.00  0.00           H  
HETATM  112  H56 UNL     1      -1.944  -0.925  -0.789  1.00  0.00           H  
HETATM  113  H57 UNL     1      -2.163  -0.543   0.915  1.00  0.00           H  
HETATM  114  H58 UNL     1      -0.196  -1.775   2.562  1.00  0.00           H  
HETATM  115  H59 UNL     1      -0.064  -3.477   2.074  1.00  0.00           H  
HETATM  116  H60 UNL     1      -1.700  -2.656   2.417  1.00  0.00           H  
HETATM  117  H61 UNL     1       1.463   0.461  -3.400  1.00  0.00           H  
HETATM  118  H62 UNL     1       3.110   0.921  -2.752  1.00  0.00           H  
HETATM  119  H63 UNL     1       2.663  -0.815  -3.108  1.00  0.00           H  
HETATM  120  H64 UNL     1       0.679   1.887  -1.986  1.00  0.00           H  
HETATM  121  H65 UNL     1       0.269   1.378  -0.330  1.00  0.00           H  
HETATM  122  H66 UNL     1       2.668   2.865  -1.443  1.00  0.00           H  
HETATM  123  H67 UNL     1       1.765   3.111   0.075  1.00  0.00           H  
HETATM  124  H68 UNL     1       2.894   1.485   1.298  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   10   60
CONECT    6    7   61   62
CONECT    7    8    9   63
CONECT    8   64   65   66
CONECT    9   67   68   69
CONECT   10   11   70   71
CONECT   11   12   13   56
CONECT   12   72   73   74
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   52   56
CONECT   17   18   75   76
CONECT   18   19   77   78
CONECT   19   20   50   79
CONECT   20   21   21   52
CONECT   21   22   80
CONECT   22   23   81   82
CONECT   23   24   50   83
CONECT   24   25   26   27
CONECT   25   84   85   86
CONECT   26   87   88   89
CONECT   27   28   90   91
CONECT   28   29   49   92
CONECT   29   30
CONECT   30   31   37   93
CONECT   31   32
CONECT   32   33   94   95
CONECT   33   34   35   96
CONECT   34   97
CONECT   35   36   37   98
CONECT   36   99
CONECT   37   38  100
CONECT   38   39
CONECT   39   40   47  101
CONECT   40   41
CONECT   41   42   43  102
CONECT   42  103  104  105
CONECT   43   44   45  106
CONECT   44  107
CONECT   45   46   47  108
CONECT   46  109
CONECT   47   48  110
CONECT   48  111
CONECT   49   50  112  113
CONECT   50   51
CONECT   51  114  115  116
CONECT   52   53   54
CONECT   53  117  118  119
CONECT   54   55  120  121
CONECT   55   56  122  123
CONECT   56  124
END

HMDB0258497
     RDKit          3D
Stichoposide
124130  0  0  0  0  0  0  0  0999 V2000
    8.6866    4.7042    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    3.3862    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    2.9410    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    2.6278    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.3704    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788    0.2865    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869    0.1126    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702   -0.2224    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.2567   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    1.3155    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.7481    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    3.1608   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.9405   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.1781   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.2492   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.0472   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.8941    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.8942    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.2249    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.9607   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.6604   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -2.7840   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -3.2862   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -4.2676   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -5.4757    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -4.8696   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -3.7217    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -2.2616    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -1.9741   -0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -1.6089   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -2.5126   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941   -2.0725   -2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -1.3264   -3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -1.0352   -4.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.0448   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    0.1307   -2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -0.1929   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    0.7198   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    1.3694    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    2.7381    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0515    3.3632    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944    4.8164    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519    2.7816    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3329    3.6677    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    2.1565    2.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010    1.3885    3.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030    1.3207    2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005    1.8142    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -1.4049    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -2.1233    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -2.5811    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.1079   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    0.1596   -2.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.4414   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    2.3550   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.4721    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9452    4.6871    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    5.4873    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179    5.0233    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    1.1420    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.4129   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -0.6694    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.7820   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -0.4656    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091    0.6007    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541   -1.1131    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4032    0.8914   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    2.0039   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049    1.7267    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    0.2692    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.9049    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    3.8109   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    3.6288    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    3.2511   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.3423    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -1.5178    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.7036    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.2979    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.2710    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -1.4483   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -3.5825   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.3837   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -3.8072   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -6.2882    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -5.8393    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -5.2949    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -5.3815   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -4.1770   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -5.6997   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -4.1877   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -4.1195    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -2.0509    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -1.6273    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873   -2.9893   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   -1.5047   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963   -2.0150   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194   -1.8187   -4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.7886   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    0.7944   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -0.1121   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493    1.0285    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    3.3559   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692    5.3380    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    5.3283   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215    4.9449    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.9309    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203    3.3395    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9608    3.0030    3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8851    0.8926    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.2998    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    2.8166    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.9252   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.5435    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -1.7749    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -3.4772    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -2.6561    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.4612   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.9213   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.8150   -3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.8871   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.3778   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    2.8645   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    3.1107    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    1.4853    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[15-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-6-yl]-4-methylpentan-2-yl acetic acid	HMDB
Holotoxin a1	HMDB
Holotoxin b1	HMDB
Holotoxins	HMDB
Stichoposide a	HMDB
Stichoposide a1	HMDB
Stichoposide C	HMDB

Chemical Formula

C₄₃H₆₈O₁₃

Average Molecular Weight

793.004

Monoisotopic Molecular Weight

792.46599225

IUPAC Name

1-[15-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]-4-methylpentan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(CC45C)OC4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C2(C)CCC13)OC(C)=O

InChI Identifier

InChI=1S/C43H68O13/c1-21(2)16-24(53-23(4)44)19-42(9)30-13-14-41(8)27-10-11-29-39(5,6)17-25(18-40(29,7)26(27)12-15-43(30,41)38(50)56-42)54-37-35(32(47)28(45)20-51-37)55-36-34(49)33(48)31(46)22(3)52-36/h10,21-22,24-26,28-37,45-49H,11-20H2,1-9H3

InChI Key

LZPPMXGTNICIOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpenoid
Bile acid, alcohol, or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	4.35	ALOGPS
logP	3.66	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	202.12 m³·mol⁻¹	ChemAxon
Polarizability	86.74 Å³	ChemAxon
Number of Rings	7	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]-	312.254	30932474
DeepCCS	[M+Na]+	286.69	30932474
AllCCS	[M+H]+	274.7	32859911
AllCCS	[M+H-H2O]+	274.5	32859911
AllCCS	[M+NH4]+	274.8	32859911
AllCCS	[M+Na]+	274.9	32859911
AllCCS	[M-H]-	235.7	32859911
AllCCS	[M+Na-2H]-	241.6	32859911
AllCCS	[M+HCOO]-	248.2	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.	7.49 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9046 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4225.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	140.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	268.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	838.4 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	910.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	135.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1496.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	763.6 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	2190.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	559.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	147.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.1 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stichoposide	CC(C)CC(CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(CC45C)OC4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C2(C)CCC13)OC(C)=O	3774.9	Standard polar	33892256
Stichoposide	CC(C)CC(CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(CC45C)OC4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C2(C)CCC13)OC(C)=O	4530.0	Standard non polar	33892256
Stichoposide	CC(C)CC(CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(CC45C)OC4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C2(C)CCC13)OC(C)=O	5438.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stichoposide,1TMS,isomer #2	CC(=O)OC(CC(C)C)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(OC6OCC(O)C(O[Si](C)(C)C)C6OC6OC(C)C(O)C(O)C6O)CC45C)C2(C)CCC13	5525.0	Semi standard non polar	33892256
Stichoposide,1TMS,isomer #2	CC(=O)OC(CC(C)C)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(OC6OCC(O)C(O[Si](C)(C)C)C6OC6OC(C)C(O)C(O)C6O)CC45C)C2(C)CCC13	5200.2	Standard non polar	33892256
Stichoposide,1TMS,isomer #2	CC(=O)OC(CC(C)C)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)CC(OC6OCC(O)C(O[Si](C)(C)C)C6OC6OC(C)C(O)C(O)C6O)CC45C)C2(C)CCC13	6550.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stichoposide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stichoposide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stichoposide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stichoposide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119095

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Stichoposide (HMDB0258497)

MOL for HMDB0258497 (Stichoposide)

3D MOL for HMDB0258497 (Stichoposide)

3D SDF for HMDB0258497 (Stichoposide)

3D-SDF for HMDB0258497 (Stichoposide)

PDB for HMDB0258497 (Stichoposide)

3D PDB for HMDB0258497 (Stichoposide)

SMILES for HMDB0258497 (Stichoposide)

INCHI for HMDB0258497 (Stichoposide)

Structure for HMDB0258497 (Stichoposide)

3D Structure for HMDB0258497 (Stichoposide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra