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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:24 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030046

Secondary Accession Numbers

HMDB30046

Metabolite Identification

Common Name

Asparagoside A

Description

Asparagoside A 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 Asparagoside A.

Structure

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


  Mrv0541 02241208082D          

 41 47  0  0  0  0            999 V2000
   -0.5996    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    1.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -2.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -0.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    2.0777    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
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0030046
     RDKit          3D
Asparagoside A
 95101  0  0  0  0  0  0  0  0999 V2000
   -7.7339    2.0005    2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267    0.6004    2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -0.4032    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -1.3149    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.4936    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    0.4793    1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    0.4847    2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.4448    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -1.9588   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.4402   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.1806   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -1.1540   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -2.0299   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -1.9281   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.7139   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5162   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    0.1460    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.8362   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    0.3442    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941   -0.1014   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -0.7921    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -1.3175   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -2.1591   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    0.1538    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377    1.0752    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    0.8157    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708   -0.1051    3.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    1.4218    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    2.4414    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.1549    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.7330    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.4619   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.6827   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.2861   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.1255   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.1597   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.1074   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    0.0242   -3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -0.6354   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    0.0115   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    1.4724   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9329    2.7468    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    2.3323    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0095    2.0467    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    0.2765    3.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5677   -1.0412    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    0.1085    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646   -2.1426    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -1.7916    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642    1.4149    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.3509    3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -2.6310   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -3.2604   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.7467   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.9424    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -1.6238   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.0841   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.8930    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -1.9657    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -2.8199   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.9084   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -1.5498   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0301   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -0.6335    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.4802    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.5878    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -0.4682   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897   -1.8075    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.6259   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.4098    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443    1.5368    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    1.6331    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -0.9063    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    1.7647    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576    2.2668   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    2.1831    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2580    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.5863    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1189    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.7934   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    2.5610   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    1.6344   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    0.6671   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    2.1611   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    0.7674    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.5115   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    2.0049   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -0.1908   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.7082   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862    1.0802   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.9949   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579   -0.4555   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    1.9698   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260    1.7723   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.9764    0.2926 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
  7  2  1  0
 39  9  1  0
 40  5  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  7 51  1  0
  9 52  1  0
 10 53  1  0
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 11 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
M  END


  Mrv0541 02241208082D          

 41 47  0  0  0  0            999 V2000
   -0.5996    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    1.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -2.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -0.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    2.0777    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
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030046

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3

> <INCHI_KEY>
ZNEIIZNXGCIAAL-UHFFFAOYSA-N

> <FORMULA>
C33H54O8

> <MOLECULAR_WEIGHT>
578.7771

> <EXACT_MASS>
578.381868704

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
67.91872494337431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.562049289666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200095771124033

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210576079649135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541525649

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
151.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030046
     RDKit          3D
Asparagoside A
 95101  0  0  0  0  0  0  0  0999 V2000
   -7.7339    2.0005    2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267    0.6004    2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -0.4032    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -1.3149    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.4936    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    0.4793    1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    0.4847    2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.4448    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -1.9588   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.4402   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.1806   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -1.1540   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -2.0299   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -1.9281   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.7139   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5162   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    0.1460    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.8362   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    0.3442    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941   -0.1014   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -0.7921    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -1.3175   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -2.1591   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    0.1538    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377    1.0752    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    0.8157    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708   -0.1051    3.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    1.4218    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    2.4414    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.1549    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.7330    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5544    1.6827   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.2861   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.1255   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.1597   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.1074   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    0.0242   -3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8347    0.2765    3.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5677   -1.0412    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    0.1085    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646   -2.1426    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6042   -0.3509    3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6249   -3.2604   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.7467   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.9424    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -1.6238   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.0841   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.8930    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -1.9657    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -2.8199   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.9084   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -1.5498   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0301   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -0.6335    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.4802    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.5878    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -0.4682   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897   -1.8075    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.6259   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.4098    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443    1.5368    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    1.6331    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -0.9063    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    1.7647    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576    2.2668   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    2.1831    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2580    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.5863    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1189    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8260    1.7723   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.9764    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.119   0.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.119  -1.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.454  -0.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.786  -1.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.786  -2.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.454  -3.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.119  -2.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.216  -3.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.548  -2.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.548  -1.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.882  -0.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.345  -0.917   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.251   0.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.345   1.576   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.251   2.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.777   4.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.216  -0.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.216   1.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.548   1.868   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.882   1.099   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.044   2.631   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.717   0.806   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.717   2.346   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.124   1.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.368   2.623   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.209   4.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.454   5.062   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.121  -3.522   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.453  -2.752   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.453  -1.212   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.787  -0.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.787   1.099   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.122   1.868   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.787  -5.062   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.787  -3.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.122  -2.752   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.122  -1.212   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.454  -0.441   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.454  -3.522   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.800   4.782   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.556   3.878   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    2   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   11   14   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   15   22   24   41                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   29   34   36                                                  
CONECT   36   35   37   39                                                  
CONECT   37   31   36   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   26   41                                                       
CONECT   41   23   40                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0030046
HETATM    1  C1  UNL     1      -7.734   2.001   2.270  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.327   0.600   2.597  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.710  -0.403   1.536  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.522  -1.315   1.335  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.333  -0.494   0.814  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.074   0.479   1.727  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.841   0.485   2.854  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.290  -1.445   0.697  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.391  -1.959  -0.587  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.049  -2.440  -1.127  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.287  -1.181  -0.966  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.892  -1.154  -1.421  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.095  -2.030  -0.442  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.371  -1.928  -0.631  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.834  -0.714  -1.372  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.298  -0.516  -1.131  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.644   0.146   0.149  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.867   0.836  -0.024  1.00  0.00           O  
HETATM   19  C16 UNL     1       5.861   0.344   0.803  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.894  -0.101  -0.020  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.880  -0.792   0.655  1.00  0.00           C  
HETATM   22  C18 UNL     1       8.850  -1.317  -0.387  1.00  0.00           C  
HETATM   23  O5  UNL     1       8.222  -2.159  -1.282  1.00  0.00           O  
HETATM   24  C19 UNL     1       8.601   0.154   1.582  1.00  0.00           C  
HETATM   25  O6  UNL     1       9.338   1.075   0.839  1.00  0.00           O  
HETATM   26  C20 UNL     1       7.595   0.816   2.473  1.00  0.00           C  
HETATM   27  O7  UNL     1       7.171  -0.105   3.426  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.439   1.422   1.702  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.927   2.441   0.910  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.664   1.155   0.641  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.221   0.733   0.482  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.995   0.462  -0.983  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.554   1.683  -1.728  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.423   0.286  -1.371  1.00  0.00           C  
HETATM   35  C27 UNL     1      -1.286   1.126  -0.501  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.758   1.160  -0.953  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.198  -0.107  -1.578  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.916   0.024  -3.086  1.00  0.00           C  
HETATM   39  C31 UNL     1      -4.520  -0.635  -1.377  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.566   0.011  -0.597  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.761   1.472  -0.709  1.00  0.00           C  
HETATM   42  H1  UNL     1      -6.933   2.747   2.423  1.00  0.00           H  
HETATM   43  H2  UNL     1      -8.658   2.332   2.809  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.009   2.047   1.180  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.835   0.277   3.545  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.568  -1.041   1.848  1.00  0.00           H  
HETATM   47  H6  UNL     1      -7.965   0.108   0.598  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.765  -2.143   0.611  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.209  -1.792   2.261  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.564   1.415   3.435  1.00  0.00           H  
HETATM   51  H10 UNL     1      -5.604  -0.351   3.572  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.212  -2.631  -0.765  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.625  -3.260  -0.529  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.227  -2.747  -2.167  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.287  -0.942   0.140  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.706  -1.624  -2.415  1.00  0.00           H  
HETATM   57  H16 UNL     1      -0.393  -3.084  -0.723  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.461  -1.893   0.582  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.856  -1.966   0.382  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.806  -2.820  -1.170  1.00  0.00           H  
HETATM   61  H20 UNL     1       1.701  -0.908  -2.467  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.755  -1.550  -1.114  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.799  -0.030  -2.017  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.844  -0.633   0.942  1.00  0.00           H  
HETATM   65  H24 UNL     1       5.554  -0.480   1.442  1.00  0.00           H  
HETATM   66  H25 UNL     1       7.419  -1.588   1.241  1.00  0.00           H  
HETATM   67  H26 UNL     1       9.279  -0.468  -0.954  1.00  0.00           H  
HETATM   68  H27 UNL     1       9.690  -1.808   0.144  1.00  0.00           H  
HETATM   69  H28 UNL     1       7.844  -1.626  -2.029  1.00  0.00           H  
HETATM   70  H29 UNL     1       9.305  -0.410   2.210  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.944   1.537   1.495  1.00  0.00           H  
HETATM   72  H31 UNL     1       8.106   1.633   3.059  1.00  0.00           H  
HETATM   73  H32 UNL     1       6.746  -0.906   3.040  1.00  0.00           H  
HETATM   74  H33 UNL     1       5.701   1.765   2.459  1.00  0.00           H  
HETATM   75  H34 UNL     1       6.758   2.267  -0.046  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.840   2.183   0.242  1.00  0.00           H  
HETATM   77  H36 UNL     1       2.830   1.258   1.754  1.00  0.00           H  
HETATM   78  H37 UNL     1       0.603   1.586   0.852  1.00  0.00           H  
HETATM   79  H38 UNL     1       1.052  -0.119   1.136  1.00  0.00           H  
HETATM   80  H39 UNL     1       0.987   1.793  -2.672  1.00  0.00           H  
HETATM   81  H40 UNL     1       1.311   2.561  -1.098  1.00  0.00           H  
HETATM   82  H41 UNL     1       2.634   1.634  -1.857  1.00  0.00           H  
HETATM   83  H42 UNL     1      -0.522   0.667  -2.430  1.00  0.00           H  
HETATM   84  H43 UNL     1      -0.868   2.161  -0.501  1.00  0.00           H  
HETATM   85  H44 UNL     1      -1.252   0.767   0.547  1.00  0.00           H  
HETATM   86  H45 UNL     1      -3.300   1.512  -0.086  1.00  0.00           H  
HETATM   87  H46 UNL     1      -2.777   2.005  -1.704  1.00  0.00           H  
HETATM   88  H47 UNL     1      -3.869  -0.191  -3.658  1.00  0.00           H  
HETATM   89  H48 UNL     1      -2.199  -0.708  -3.446  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.686   1.080  -3.364  1.00  0.00           H  
HETATM   91  H50 UNL     1      -4.957  -0.995  -2.361  1.00  0.00           H  
HETATM   92  H51 UNL     1      -6.558  -0.455  -0.903  1.00  0.00           H  
HETATM   93  H52 UNL     1      -5.165   1.970  -1.511  1.00  0.00           H  
HETATM   94  H53 UNL     1      -6.826   1.772  -0.966  1.00  0.00           H  
HETATM   95  H54 UNL     1      -5.613   1.976   0.293  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    7   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    8   40
CONECT    6    7
CONECT    7   50   51
CONECT    8    9
CONECT    9   10   39   52
CONECT   10   11   53   54
CONECT   11   12   37   55
CONECT   12   13   34   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   32   61
CONECT   16   17   62   63
CONECT   17   18   30   64
CONECT   18   19
CONECT   19   20   28   65
CONECT   20   21
CONECT   21   22   24   66
CONECT   22   23   67   68
CONECT   23   69
CONECT   24   25   26   70
CONECT   25   71
CONECT   26   27   28   72
CONECT   27   73
CONECT   28   29   74
CONECT   29   75
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33   34
CONECT   33   80   81   82
CONECT   34   35   83
CONECT   35   36   84   85
CONECT   36   37   86   87
CONECT   37   38   39
CONECT   38   88   89   90
CONECT   39   40   91
CONECT   40   41   92
CONECT   41   93   94   95
END

HMDB0030046
     RDKit          3D
Asparagoside A
 95101  0  0  0  0  0  0  0  0999 V2000
   -7.7339    2.0005    2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267    0.6004    2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -0.4032    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -1.3149    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.4936    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    0.4793    1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    0.4847    2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.4448    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -1.9588   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.4402   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.1806   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -1.1540   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -2.0299   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -1.9281   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.7139   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5162   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    0.1460    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.8362   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    0.3442    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941   -0.1014   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -0.7921    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -1.3175   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -2.1591   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    0.1538    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377    1.0752    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    0.8157    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708   -0.1051    3.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    1.4218    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    2.4414    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.1549    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.7330    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.4619   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.6827   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.2861   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.1255   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.1597   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.1074   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    0.0242   -3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -0.6354   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    0.0115   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    1.4724   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9329    2.7468    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    2.3323    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0095    2.0467    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    0.2765    3.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5677   -1.0412    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    0.1085    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646   -2.1426    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -1.7916    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642    1.4149    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.3509    3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -2.6310   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -3.2604   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.7467   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.9424    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -1.6238   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.0841   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.8930    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -1.9657    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -2.8199   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.9084   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -1.5498   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0301   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -0.6335    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.4802    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.5878    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -0.4682   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897   -1.8075    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.6259   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.4098    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443    1.5368    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    1.6331    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -0.9063    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    1.7647    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576    2.2668   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    2.1831    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2580    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.5863    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1189    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.7934   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    2.5610   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    1.6344   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    0.6671   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    2.1611   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    0.7674    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.5115   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    2.0049   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -0.1908   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.7082   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862    1.0802   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.9949   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579   -0.4555   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    1.9698   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260    1.7723   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.9764    0.2926 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside	HMDB
(25S)-5b-Spirostan-3b-ol 3-O-b-D-glucoside	HMDB
(25S)-5Β-spirostan-3β-ol 3-O-β-D-glucoside	HMDB
(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D- glucoside	HMDB
(25S)-5beta-Spirostan-3beta-yl beta-D-glucopyranoside	HMDB
(25S)-5beta-Spirostan-3beta-yl beta-D-glucoside	HMDB
25S-5-beta-SPIROSTAN-3-beta-ol-3-O-bet	HMDB
Sarsasaponin monoglucoside	HMDB

Chemical Formula

C₃₃H₅₄O₈

Average Molecular Weight

578.7771

Monoisotopic Molecular Weight

578.381868704

IUPAC Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol

CAS Registry Number

14835-43-9

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3

InChI Key

ZNEIIZNXGCIAAL-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
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-1947 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030046)

Source

Exogenous

Exogenous (HMDB: HMDB0030046)

Food

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	245 - 247 °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	0.0055 g/L	ALOGPS
logP	2.79	ALOGPS
logP	3.56	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.83 m³·mol⁻¹	ChemAxon
Polarizability	67.92 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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]+	231.409	31661259
DarkChem	[M-H]-	223.142	31661259
DeepCCS	[M-2H]-	274.185	30932474
DeepCCS	[M+Na]+	250.592	30932474
AllCCS	[M+H]+	238.4	32859911
AllCCS	[M+H-H2O]+	237.5	32859911
AllCCS	[M+NH4]+	239.3	32859911
AllCCS	[M+Na]+	239.5	32859911
AllCCS	[M-H]-	217.7	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	225.3	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.	7.19 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3437 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	73.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3652.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	250.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	611.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	811.6 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	772.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1380.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	675.8 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	1979.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	523.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	172.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	276.1 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	10.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparagoside A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	3104.4	Standard polar	33892256
Asparagoside A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4030.8	Standard non polar	33892256
Asparagoside A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4586.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparagoside A,1TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4513.2	Semi standard non polar	33892256
Asparagoside A,1TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4508.0	Semi standard non polar	33892256
Asparagoside A,1TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4485.8	Semi standard non polar	33892256
Asparagoside A,1TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4489.0	Semi standard non polar	33892256
Asparagoside A,2TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4442.6	Semi standard non polar	33892256
Asparagoside A,2TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4415.6	Semi standard non polar	33892256
Asparagoside A,2TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4437.4	Semi standard non polar	33892256
Asparagoside A,2TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4393.7	Semi standard non polar	33892256
Asparagoside A,2TMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4406.8	Semi standard non polar	33892256
Asparagoside A,2TMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4401.6	Semi standard non polar	33892256
Asparagoside A,3TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4350.7	Semi standard non polar	33892256
Asparagoside A,3TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4348.3	Semi standard non polar	33892256
Asparagoside A,3TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4338.5	Semi standard non polar	33892256
Asparagoside A,3TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4348.5	Semi standard non polar	33892256
Asparagoside A,4TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4298.5	Semi standard non polar	33892256
Asparagoside A,1TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4736.9	Semi standard non polar	33892256
Asparagoside A,1TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4726.6	Semi standard non polar	33892256
Asparagoside A,1TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4702.4	Semi standard non polar	33892256
Asparagoside A,1TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4706.1	Semi standard non polar	33892256
Asparagoside A,2TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4874.4	Semi standard non polar	33892256
Asparagoside A,2TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4860.0	Semi standard non polar	33892256
Asparagoside A,2TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4868.8	Semi standard non polar	33892256
Asparagoside A,2TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4823.4	Semi standard non polar	33892256
Asparagoside A,2TBDMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4838.3	Semi standard non polar	33892256
Asparagoside A,2TBDMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4836.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440454

PDB ID

Not Available

ChEBI ID

15579

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813281

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 Asparagoside A (HMDB0030046)

MOL for HMDB0030046 (Asparagoside A)

3D MOL for HMDB0030046 (Asparagoside A)

3D SDF for HMDB0030046 (Asparagoside A)

3D-SDF for HMDB0030046 (Asparagoside A)

PDB for HMDB0030046 (Asparagoside A)

3D PDB for HMDB0030046 (Asparagoside A)

SMILES for HMDB0030046 (Asparagoside A)

INCHI for HMDB0030046 (Asparagoside A)

Structure for HMDB0030046 (Asparagoside A)

3D Structure for HMDB0030046 (Asparagoside A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized