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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:49 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030915

Secondary Accession Numbers

HMDB30915

Metabolite Identification

Common Name

Alliospiroside D

Description

Alliospiroside D 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 small amount of articles have been published on Alliospiroside D.

Structure

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


  Mrv0541 05061305352D          

 53 60  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415   -6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  6  2  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 11  1  0  0  0  0
 28 17  1  0  0  0  0
 28 25  1  0  0  0  0
 29 18  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  4  1  0  0  0  0
 37  9  1  0  0  0  0
 37 23  1  0  0  0  0
 37 28  1  0  0  0  0
 38  5  1  0  0  0  0
 38 19  1  0  0  0  0
 38 22  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 17  1  0  0  0  0
 40 14  1  0  0  0  0
 41 20  1  0  0  0  0
 42 24  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 15  1  0  0  0  0
 48 39  1  0  0  0  0
 49 18  1  0  0  0  0
 49 35  1  0  0  0  0
 50 26  1  0  0  0  0
 50 36  1  0  0  0  0
 51 27  1  0  0  0  0
 51 36  1  0  0  0  0
 52 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 25  1  0  0  0  0
 53 39  1  0  0  0  0
M  END

HMDB0030915
     RDKit          3D
Alliospiroside D
115122  0  0  0  0  0  0  0  0999 V2000
    9.0553    3.6132    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    3.2926    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    1.8121    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    1.3088    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    2.0238    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    3.4400    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    3.9093    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    3.6589    2.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.8412   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    0.4707   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.0768   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.1576   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.2014   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8841   -3.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.6478   -3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.7742   -3.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.5922   -3.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -3.7176   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -4.9718   -3.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -3.5914   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.1693   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -2.1280   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -2.3447    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -3.6323    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -3.7954    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -4.0229    2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -5.1869    2.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022   -2.8483    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -3.3930   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -1.5726   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703   -0.5591    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -1.2857    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.0617    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    0.9139    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.3003    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.3870    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    3.3241    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    3.1894    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    2.6608    3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    3.3918    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    4.1766    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    2.0212    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    1.9633   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.1521   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.1622   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.9466   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.1626    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.4293    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.6470   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -2.0966   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.0087    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    1.2386    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.0264    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.9112    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029    3.4392    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135    4.6354    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    3.7939   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712    1.5369   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    1.2830    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    4.1431    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    3.4942    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    5.0266    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    2.7845    2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.0779   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406    0.7645   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -0.9726   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.2159   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.7511   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -0.1424   -4.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -1.5279   -3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.1500   -4.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -1.9549   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -3.0450   -4.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -3.6471   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -5.0577   -4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -3.6013   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -4.3466   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -2.2367    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -2.3952    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -4.8128    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -4.2182    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -3.2093    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -5.1109    3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -2.5352    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -4.1396   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -1.7750   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -0.8155    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.1936    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    0.4280    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    2.1095    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    4.3324    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    3.3000    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    2.8629    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    4.2050    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    3.0446    3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    3.8827    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    3.6359    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010    1.8181    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    2.6201   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.0519   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.7106   -2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.7181   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -1.9838   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.4471    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.9232   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.3429    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.4240    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.4397   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -2.3593   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -2.6953    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.7266    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    1.8633    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    1.1737    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.0492    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.6921    3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 53113  1  0
 53114  1  0
 53115  1  0
M  END


  Mrv0541 05061305352D          

 53 60  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415   -6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  6  2  0  0  0  0
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 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
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 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
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 29 18  1  0  0  0  0
 30 26  1  0  0  0  0
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 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  4  1  0  0  0  0
 37  9  1  0  0  0  0
 37 23  1  0  0  0  0
 37 28  1  0  0  0  0
 38  5  1  0  0  0  0
 38 19  1  0  0  0  0
 38 22  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 17  1  0  0  0  0
 40 14  1  0  0  0  0
 41 20  1  0  0  0  0
 42 24  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 15  1  0  0  0  0
 48 39  1  0  0  0  0
 49 18  1  0  0  0  0
 49 35  1  0  0  0  0
 50 26  1  0  0  0  0
 50 36  1  0  0  0  0
 51 27  1  0  0  0  0
 51 36  1  0  0  0  0
 52 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 25  1  0  0  0  0
 53 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030915

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O14/c1-16-15-48-39(13-24(16)42)17(2)28-25(53-39)12-23-21-7-6-19-10-20(41)11-27(38(19,5)22(21)8-9-37(23,28)4)51-36-34(32(46)30(44)26(14-40)50-36)52-35-33(47)31(45)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3

> <INCHI_KEY>
WPICZBAEKPIRLJ-UHFFFAOYSA-N

> <FORMULA>
C39H62O14

> <MOLECULAR_WEIGHT>
754.9012

> <EXACT_MASS>
754.413956692

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
81.72247520773968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.15002809833333075

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.715476533500798

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098780104103353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752725714656

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999994

> <JCHEM_REFRACTIVITY>
186.02380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030915
     RDKit          3D
Alliospiroside D
115122  0  0  0  0  0  0  0  0999 V2000
    9.0553    3.6132    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    3.2926    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    1.8121    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    1.3088    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    2.0238    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    3.4400    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    3.9093    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    3.6589    2.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.8412   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    0.4707   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.0768   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.1576   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.2014   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8841   -3.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.6478   -3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.7742   -3.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.5922   -3.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -3.7176   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -4.9718   -3.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -3.5914   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.1693   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -2.1280   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -2.3447    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -3.6323    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -3.7954    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -4.0229    2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -5.1869    2.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022   -2.8483    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -3.3930   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -1.5726   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703   -0.5591    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -1.2857    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.0617    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    0.9139    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.3003    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.3870    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    3.3241    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    3.1894    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    2.6608    3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    3.3918    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    4.1766    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    2.0212    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    1.9633   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.1521   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.1622   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.9466   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.1626    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.4293    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.6470   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -2.0966   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.0087    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    1.2386    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.0264    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.9112    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029    3.4392    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135    4.6354    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    3.7939   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712    1.5369   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    1.2830    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    4.1431    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0010    1.8181    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    2.6201   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.0519   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.7106   -2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.7181   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -1.9838   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.4471    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9116    0.4240    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.4397   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -2.3593   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -2.6953    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.7266    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    1.8633    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    1.1737    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.0492    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.6921    3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.272 -16.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.111 -10.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.425 -15.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.888 -15.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.883 -12.246   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.042 -13.981   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.733 -12.604   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      26.957 -12.068   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.119  -3.252   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.197 -16.644   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.504 -14.070   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.887 -11.318   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.047  -6.825   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.117 -13.802   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.344  -8.387   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6    7   19                                                       
CONECT    7    6   21                                                       
CONECT    8    9   22                                                       
CONECT    9    8   37                                                       
CONECT   10   19   20                                                       
CONECT   11   20   27                                                       
CONECT   12   23   25                                                       
CONECT   13   24   39                                                       
CONECT   14   26   40                                                       
CONECT   15   16   48                                                       
CONECT   16    1   15   24                                                  
CONECT   17    2   28   39                                                  
CONECT   18    3   29   49                                                  
CONECT   19    6   10   38                                                  
CONECT   20   10   11   41                                                  
CONECT   21    7   22   23                                                  
CONECT   22    8   21   38                                                  
CONECT   23   12   21   37                                                  
CONECT   24   13   16   42                                                  
CONECT   25   12   28   53                                                  
CONECT   26   14   30   50                                                  
CONECT   27   11   38   51                                                  
CONECT   28   17   25   37                                                  
CONECT   29   18   31   43                                                  
CONECT   30   26   32   44                                                  
CONECT   31   29   33   45                                                  
CONECT   32   30   34   46                                                  
CONECT   33   31   35   47                                                  
CONECT   34   32   36   52                                                  
CONECT   35   33   49   52                                                  
CONECT   36   34   50   51                                                  
CONECT   37    4    9   23   28                                             
CONECT   38    5   19   22   27                                             
CONECT   39   13   17   48   53                                             
CONECT   40   14                                                            
CONECT   41   20                                                            
CONECT   42   24                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   15   39                                                       
CONECT   49   18   35                                                       
CONECT   50   26   36                                                       
CONECT   51   27   36                                                       
CONECT   52   34   35                                                       
CONECT   53   25   39                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0030915
HETATM    1  C1  UNL     1       9.055   3.613   1.010  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.702   3.293   0.416  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.554   1.812   0.294  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.390   1.309   0.849  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.264   2.024   0.478  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.254   3.440   0.912  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.648   3.909   1.323  1.00  0.00           C  
HETATM    8  O2  UNL     1       6.907   3.659   2.653  1.00  0.00           O  
HETATM    9  O3  UNL     1       5.019   1.841  -0.902  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.881   0.471  -1.030  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.916   0.077  -2.161  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.619   0.158  -1.447  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.386  -0.201  -2.190  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.585  -0.884  -3.490  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.375  -1.648  -3.872  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.719  -1.774  -3.167  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.848  -2.592  -3.720  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.200  -3.718  -2.760  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.009  -4.972  -3.354  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.264  -3.591  -1.575  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.588  -2.169  -0.966  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.947  -2.128  -1.013  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.542  -2.345   0.236  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.102  -3.632   0.257  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.303  -3.795   0.843  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.189  -4.023   2.345  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.427  -5.187   2.596  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.402  -2.848   0.506  1.00  0.00           C  
HETATM   29  O8  UNL     1      -7.420  -3.393  -0.237  1.00  0.00           O  
HETATM   30  C22 UNL     1      -5.869  -1.573  -0.122  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.770  -0.559   0.035  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.509  -1.286   0.561  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.086  -0.062   0.096  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.084   0.914   1.105  1.00  0.00           C  
HETATM   35  O11 UNL     1      -2.787   1.300   1.315  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.592   2.387   2.121  1.00  0.00           C  
HETATM   37  C26 UNL     1      -1.611   3.324   1.403  1.00  0.00           C  
HETATM   38  C27 UNL     1      -3.836   3.189   2.404  1.00  0.00           C  
HETATM   39  O12 UNL     1      -4.649   2.661   3.374  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.571   3.392   1.099  1.00  0.00           C  
HETATM   41  O13 UNL     1      -5.716   4.177   1.297  1.00  0.00           O  
HETATM   42  C29 UNL     1      -4.999   2.021   0.626  1.00  0.00           C  
HETATM   43  O14 UNL     1      -5.144   1.963  -0.746  1.00  0.00           O  
HETATM   44  C30 UNL     1      -0.931  -1.152  -1.833  1.00  0.00           C  
HETATM   45  C31 UNL     1      -1.654   0.162  -1.963  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.474  -0.947  -1.249  1.00  0.00           C  
HETATM   47  C33 UNL     1       0.450  -0.163   0.040  1.00  0.00           C  
HETATM   48  C34 UNL     1       1.778  -0.429   0.761  1.00  0.00           C  
HETATM   49  C35 UNL     1       2.898  -0.647  -0.200  1.00  0.00           C  
HETATM   50  C36 UNL     1       3.224  -2.097  -0.450  1.00  0.00           C  
HETATM   51  C37 UNL     1       4.195  -0.009   0.251  1.00  0.00           C  
HETATM   52  C38 UNL     1       4.064   1.239   1.036  1.00  0.00           C  
HETATM   53  C39 UNL     1       4.186   1.026   2.519  1.00  0.00           C  
HETATM   54  H1  UNL     1       9.795   2.911   0.546  1.00  0.00           H  
HETATM   55  H2  UNL     1       9.103   3.439   2.098  1.00  0.00           H  
HETATM   56  H3  UNL     1       9.414   4.635   0.740  1.00  0.00           H  
HETATM   57  H4  UNL     1       7.610   3.794  -0.554  1.00  0.00           H  
HETATM   58  H5  UNL     1       7.671   1.537  -0.777  1.00  0.00           H  
HETATM   59  H6  UNL     1       8.398   1.283   0.824  1.00  0.00           H  
HETATM   60  H7  UNL     1       4.793   4.143   0.214  1.00  0.00           H  
HETATM   61  H8  UNL     1       4.647   3.494   1.865  1.00  0.00           H  
HETATM   62  H9  UNL     1       6.725   5.027   1.176  1.00  0.00           H  
HETATM   63  H10 UNL     1       7.291   2.785   2.848  1.00  0.00           H  
HETATM   64  H11 UNL     1       5.828  -0.078  -1.114  1.00  0.00           H  
HETATM   65  H12 UNL     1       4.041   0.764  -3.001  1.00  0.00           H  
HETATM   66  H13 UNL     1       4.219  -0.973  -2.414  1.00  0.00           H  
HETATM   67  H14 UNL     1       2.518   1.216  -1.075  1.00  0.00           H  
HETATM   68  H15 UNL     1       0.823   0.751  -2.438  1.00  0.00           H  
HETATM   69  H16 UNL     1       1.728  -0.142  -4.337  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.481  -1.528  -3.563  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.455  -2.150  -4.876  1.00  0.00           H  
HETATM   72  H19 UNL     1      -2.746  -1.955  -3.873  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.593  -3.045  -4.683  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.240  -3.647  -2.392  1.00  0.00           H  
HETATM   75  H22 UNL     1      -2.676  -5.058  -4.076  1.00  0.00           H  
HETATM   76  H23 UNL     1      -0.243  -3.601  -1.948  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.397  -4.347  -0.803  1.00  0.00           H  
HETATM   78  H25 UNL     1      -1.164  -2.237   0.064  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.728  -2.395   0.978  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.683  -4.813   0.467  1.00  0.00           H  
HETATM   81  H28 UNL     1      -6.178  -4.218   2.802  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.715  -3.209   2.888  1.00  0.00           H  
HETATM   83  H30 UNL     1      -3.960  -5.111   3.485  1.00  0.00           H  
HETATM   84  H31 UNL     1      -6.876  -2.535   1.485  1.00  0.00           H  
HETATM   85  H32 UNL     1      -7.028  -4.140  -0.787  1.00  0.00           H  
HETATM   86  H33 UNL     1      -5.727  -1.775  -1.197  1.00  0.00           H  
HETATM   87  H34 UNL     1      -7.681  -0.816   0.325  1.00  0.00           H  
HETATM   88  H35 UNL     1      -4.708  -1.194   1.667  1.00  0.00           H  
HETATM   89  H36 UNL     1      -4.444   0.428   2.038  1.00  0.00           H  
HETATM   90  H37 UNL     1      -2.087   2.109   3.085  1.00  0.00           H  
HETATM   91  H38 UNL     1      -1.645   4.332   1.861  1.00  0.00           H  
HETATM   92  H39 UNL     1      -1.852   3.300   0.337  1.00  0.00           H  
HETATM   93  H40 UNL     1      -0.603   2.863   1.530  1.00  0.00           H  
HETATM   94  H41 UNL     1      -3.504   4.205   2.740  1.00  0.00           H  
HETATM   95  H42 UNL     1      -5.561   3.045   3.256  1.00  0.00           H  
HETATM   96  H43 UNL     1      -3.951   3.883   0.351  1.00  0.00           H  
HETATM   97  H44 UNL     1      -6.515   3.636   1.152  1.00  0.00           H  
HETATM   98  H45 UNL     1      -6.001   1.818   1.096  1.00  0.00           H  
HETATM   99  H46 UNL     1      -5.810   2.620  -1.067  1.00  0.00           H  
HETATM  100  H47 UNL     1      -2.698  -0.052  -2.216  1.00  0.00           H  
HETATM  101  H48 UNL     1      -1.161   0.711  -2.815  1.00  0.00           H  
HETATM  102  H49 UNL     1      -1.602   0.718  -1.037  1.00  0.00           H  
HETATM  103  H50 UNL     1       0.819  -1.984  -1.061  1.00  0.00           H  
HETATM  104  H51 UNL     1      -0.415  -0.447   0.653  1.00  0.00           H  
HETATM  105  H52 UNL     1       0.468   0.923  -0.216  1.00  0.00           H  
HETATM  106  H53 UNL     1       1.639  -1.343   1.374  1.00  0.00           H  
HETATM  107  H54 UNL     1       1.912   0.424   1.451  1.00  0.00           H  
HETATM  108  H55 UNL     1       3.120  -2.440  -1.473  1.00  0.00           H  
HETATM  109  H56 UNL     1       4.293  -2.359  -0.180  1.00  0.00           H  
HETATM  110  H57 UNL     1       2.637  -2.695   0.308  1.00  0.00           H  
HETATM  111  H58 UNL     1       4.838  -0.727   0.802  1.00  0.00           H  
HETATM  112  H59 UNL     1       3.192   1.863   0.804  1.00  0.00           H  
HETATM  113  H60 UNL     1       5.252   1.174   2.798  1.00  0.00           H  
HETATM  114  H61 UNL     1       3.903  -0.049   2.712  1.00  0.00           H  
HETATM  115  H62 UNL     1       3.524   1.692   3.098  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    7   57
CONECT    3    4   58   59
CONECT    4    5
CONECT    5    6    9   52
CONECT    6    7   60   61
CONECT    7    8   62
CONECT    8   63
CONECT    9   10
CONECT   10   11   51   64
CONECT   11   12   65   66
CONECT   12   13   49   67
CONECT   13   14   46   68
CONECT   14   15   69   70
CONECT   15   16   16   71
CONECT   16   17   44
CONECT   17   18   72   73
CONECT   18   19   20   74
CONECT   19   75
CONECT   20   21   76   77
CONECT   21   22   44   78
CONECT   22   23
CONECT   23   24   32   79
CONECT   24   25
CONECT   25   26   28   80
CONECT   26   27   81   82
CONECT   27   83
CONECT   28   29   30   84
CONECT   29   85
CONECT   30   31   32   86
CONECT   31   87
CONECT   32   33   88
CONECT   33   34
CONECT   34   35   42   89
CONECT   35   36
CONECT   36   37   38   90
CONECT   37   91   92   93
CONECT   38   39   40   94
CONECT   39   95
CONECT   40   41   42   96
CONECT   41   97
CONECT   42   43   98
CONECT   43   99
CONECT   44   45   46
CONECT   45  100  101  102
CONECT   46   47  103
CONECT   47   48  104  105
CONECT   48   49  106  107
CONECT   49   50   51
CONECT   50  108  109  110
CONECT   51   52  111
CONECT   52   53  112
CONECT   53  113  114  115
END

HMDB0030915
     RDKit          3D
Alliospiroside D
115122  0  0  0  0  0  0  0  0999 V2000
    9.0553    3.6132    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    3.2926    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    1.8121    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    1.3088    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    2.0238    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    3.4400    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    3.9093    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    3.6589    2.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.8412   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    0.4707   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.0768   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.1576   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.2014   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8841   -3.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.6478   -3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.7742   -3.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.5922   -3.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -3.7176   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -4.9718   -3.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -3.5914   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.1693   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -2.1280   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -2.3447    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -3.6323    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -3.7954    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -4.0229    2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -5.1869    2.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022   -2.8483    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -3.3930   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -1.5726   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703   -0.5591    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -1.2857    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.0617    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    0.9139    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.3003    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.3870    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    3.3241    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    3.1894    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    2.6608    3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    3.3918    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    4.1766    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    2.0212    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    1.9633   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.1521   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.1622   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.9466   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.1626    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.4293    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.6470   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -2.0966   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.0087    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    1.2386    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    1.0264    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.9112    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029    3.4392    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135    4.6354    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    3.7939   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712    1.5369   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    1.2830    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    4.1431    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    3.4942    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    5.0266    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    2.7845    2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.0779   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406    0.7645   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -0.9726   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.2159   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.7511   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -0.1424   -4.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -1.5279   -3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.1500   -4.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -1.9549   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -3.0450   -4.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -3.6471   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -5.0577   -4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -3.6013   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -4.3466   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -2.2367    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -2.3952    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -4.8128    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -4.2182    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -3.2093    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -5.1109    3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -2.5352    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -4.1396   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -1.7750   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -0.8155    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.1936    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    0.4280    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    2.1095    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    4.3324    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    3.3000    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    2.8629    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    4.2050    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    3.0446    3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    3.8827    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    3.6359    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010    1.8181    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    2.6201   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.0519   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.7106   -2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.7181   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -1.9838   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.4471    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.9232   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.3429    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.4240    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.4397   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -2.3593   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -2.6953    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.7266    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    1.8633    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    1.1737    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.0492    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.6921    3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 53115  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₄

Average Molecular Weight

754.9012

Monoisotopic Molecular Weight

754.413956692

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

114317-58-7

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

InChI Identifier

InChI=1S/C39H62O14/c1-16-15-48-39(13-24(16)42)17(2)28-25(53-39)12-23-21-7-6-19-10-20(41)11-27(38(19,5)22(21)8-9-37(23,28)4)51-36-34(32(46)30(44)26(14-40)50-36)52-35-33(47)31(45)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3

InChI Key

WPICZBAEKPIRLJ-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
24-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
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: HMDB0030915)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030915)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030915)

Source

Endogenous

Endogenous (HMDB: HMDB0030915)

Plant

Plant (HMDB: HMDB0030915)

Animal

Animal (HMDB: HMDB0030915)

Exogenous

Food

Food (HMDB: HMDB0030915)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0030915)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030915)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030915)

Lipid metabolism pathway (HMDB: HMDB0030915)

Cellular process

Cell signaling (HMDB: HMDB0030915)

Biochemical process

Lipid transport (HMDB: HMDB0030915)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030915)

Molecular messenger

Signaling molecule (HMDB: HMDB0030915)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030915)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	242 - 243 °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	0.5 g/L	ALOGPS
logP	0.21	ALOGPS
logP	0.15	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.02 m³·mol⁻¹	ChemAxon
Polarizability	81.72 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	265.732	31661259
DarkChem	[M-H]-	250.496	31661259
DeepCCS	[M-2H]-	294.175	30932474
DeepCCS	[M+Na]+	268.766	30932474
AllCCS	[M+H]+	263.2	32859911
AllCCS	[M+H-H2O]+	263.0	32859911
AllCCS	[M+NH4]+	263.3	32859911
AllCCS	[M+Na]+	263.3	32859911
AllCCS	[M-H]-	245.8	32859911
AllCCS	[M+Na-2H]-	250.7	32859911
AllCCS	[M+HCOO]-	256.3	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.	4.89 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4115 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	181.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3274.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	155.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	156.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	433.4 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	556.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	263.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	935.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	549.7 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	1586.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.7 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	93.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alliospiroside D	CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	3978.4	Standard polar	33892256
Alliospiroside D	CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	4924.0	Standard non polar	33892256
Alliospiroside D	CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	5735.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside D GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 10V, Positive-QTOF	splash10-0574-2100962700-b554375da0714f228c85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 20V, Positive-QTOF	splash10-002g-3110940000-275d0453a4929f7eb187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 40V, Positive-QTOF	splash10-002e-6403921100-329363121fb05afcdd39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 10V, Negative-QTOF	splash10-0f7c-9200422400-75acbd941e85e545bf36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 20V, Negative-QTOF	splash10-01rb-4802951200-c243357413fef4a4e532	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 40V, Negative-QTOF	splash10-01ot-9501500000-475c074d82aa67013bb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 10V, Negative-QTOF	splash10-0udi-0000001900-347cbc7144fbe4f5ce29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 20V, Negative-QTOF	splash10-0zfs-1100205900-082c541400f124310fa5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 40V, Negative-QTOF	splash10-0a4i-9100036200-f76d13f69c569a9e3eb0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 10V, Positive-QTOF	splash10-0a4r-0000100900-dfa2011130c4fac6e9f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 20V, Positive-QTOF	splash10-0bvl-1701896800-409d89c4f804ae806643	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside D 40V, Positive-QTOF	splash10-052b-9520125000-759be6608e2795885637	2021-09-24	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

FDB002881

KNApSAcK ID

C00054801

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

13939861

PDB ID

Not Available

ChEBI ID

169837

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823671

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 Alliospiroside D (HMDB0030915)

MOL for HMDB0030915 (Alliospiroside D)

3D MOL for HMDB0030915 (Alliospiroside D)

3D SDF for HMDB0030915 (Alliospiroside D)

3D-SDF for HMDB0030915 (Alliospiroside D)

PDB for HMDB0030915 (Alliospiroside D)

3D PDB for HMDB0030915 (Alliospiroside D)

SMILES for HMDB0030915 (Alliospiroside D)

INCHI for HMDB0030915 (Alliospiroside D)

Structure for HMDB0030915 (Alliospiroside D)

3D Structure for HMDB0030915 (Alliospiroside D)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra