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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:13:24 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040658

Secondary Accession Numbers

HMDB40658

Metabolite Identification

Common Name

Hoduloside VI

Description

Hoduloside VI belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hoduloside VI is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061312012D          

 55 60  0  0  0  0            999 V2000
   10.6016    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891    2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4325   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -4.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -3.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -2.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -4.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398   -0.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491   -5.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -4.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012   -2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207    3.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -2.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912   -1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -3.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -2.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  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  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 13  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38  5  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39  6  1  0  0  0  0
 39 16  1  0  0  0  0
 39 26  1  0  0  0  0
 40  7  1  0  0  0  0
 40 14  1  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 41 20  1  0  0  0  0
 41 21  1  0  0  0  0
 41 39  1  0  0  0  0
 42 18  1  0  0  0  0
 43 22  2  0  0  0  0
 44 23  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 36  1  0  0  0  0
 51 40  1  0  0  0  0
 52 19  1  0  0  0  0
 52 34  1  0  0  0  0
 53 20  1  0  0  0  0
 53 35  1  0  0  0  0
 54 24  1  0  0  0  0
 54 35  1  0  0  0  0
 55 27  1  0  0  0  0
 55 34  1  0  0  0  0
M  END

HMDB0040658
     RDKit          3D
Hoduloside VI
123128  0  0  0  0  0  0  0  0999 V2000
   -8.2550    3.2843   -2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    4.3355   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4212    5.2851   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443    5.0252   -3.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    3.7162   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824    2.5740   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.0258   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    1.8617   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    3.2757   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.1511    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    1.3176   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.0104   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -0.6074   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.3627   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.1786    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.1756    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -2.4863    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -3.3114    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -3.9787   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -5.2711   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -5.8926   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -5.8749   -1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -6.1830    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -6.6575    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -5.4911    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -5.0990    2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -4.2750    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -4.5890    2.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.1706    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.3282    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    2.1417    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.8513    2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.0840    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    1.9229    2.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.8716    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.9773    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.6345   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    0.9298   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.6081   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   -0.4128   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.1155   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406    0.5416   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -0.6303   -2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    1.2030   -3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    0.2933   -3.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    1.7493   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    2.2327   -3.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -0.1536    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    0.4073    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -1.6141    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.2102    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -1.0119    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.4595    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.3398    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.9503    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    2.4510   -3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3939    2.9109   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2051    3.7842   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    5.5864   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    6.2107   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    4.8570   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    6.0063   -3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    4.2542   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    2.0648   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    2.6909   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    1.0739   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    3.2826    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    3.6753   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    3.9477   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.2291    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    2.0345   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    0.3669   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.3931   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.9725    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -1.1210    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -2.7120    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -5.2951   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -6.9510   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -5.3306   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -5.6530   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -7.0644    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -7.5669   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -6.1525    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -5.0229    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -3.6692    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -4.8244    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.1619    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    2.5984    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    3.2250    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    3.0067    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    2.2520    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    0.7101    3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    2.7832    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    1.2518    3.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    2.3487    3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.5676   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.9333    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    2.5965    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448    2.4948   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.1591   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.1224   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.9885   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -0.7098   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577    1.1448   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261   -1.1951   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5483    1.9966   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   -0.6308   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    2.5549   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.4656   -3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312012D          

 55 60  0  0  0  0            999 V2000
   10.6016    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
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 21  9  1  0  0  0  0
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 38  5  1  0  0  0  0
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 39  6  1  0  0  0  0
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 40  7  1  0  0  0  0
 40 14  1  0  0  0  0
 40 28  1  0  0  0  0
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 41 20  1  0  0  0  0
 41 21  1  0  0  0  0
 41 39  1  0  0  0  0
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 43 22  2  0  0  0  0
 44 23  1  0  0  0  0
 45 29  1  0  0  0  0
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 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 36  1  0  0  0  0
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 52 19  1  0  0  0  0
 52 34  1  0  0  0  0
 53 20  1  0  0  0  0
 53 35  1  0  0  0  0
 54 24  1  0  0  0  0
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 55 27  1  0  0  0  0
 55 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040658

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+

> <INCHI_KEY>
VBKOGDDRGMIPNJ-MDWZMJQESA-N

> <FORMULA>
C41H68O14

> <MOLECULAR_WEIGHT>
784.9702

> <EXACT_MASS>
784.460906884

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
86.56760603782698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.5317488823333337

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.457242380559492

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926152066783896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413078559

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
198.82120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040658
     RDKit          3D
Hoduloside VI
123128  0  0  0  0  0  0  0  0999 V2000
   -8.2550    3.2843   -2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    4.3355   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4212    5.2851   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443    5.0252   -3.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    3.7162   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824    2.5740   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.0258   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    1.8617   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    3.2757   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.1511    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    1.3176   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.0104   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -0.6074   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.3627   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.1786    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.1756    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -2.4863    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -3.3114    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -3.9787   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -5.2711   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -5.8926   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -5.8749   -1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -6.1830    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -6.6575    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -5.4911    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -5.0990    2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2383   -4.5890    2.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.1706    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.3282    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    2.1417    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.8513    2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.0840    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    1.9229    2.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.8716    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.9773    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.6345   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    0.9298   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.6081   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   -0.4128   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.1155   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406    0.5416   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -0.6303   -2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    1.2030   -3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    0.2933   -3.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    1.7493   -2.2421 C   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      19.790   6.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.611   4.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.100  -5.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.079  -5.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.403  -0.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.067  -0.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.868   2.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.309   3.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.065   1.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.734   0.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.752  -4.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.742  -2.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.780   5.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.804   3.656   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.073  -1.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.083  -3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.874  -1.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.833  -8.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.413  -3.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.574  -2.829   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.401   0.242   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.774  -0.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.407  -2.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.075  -7.422   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415  -3.624   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.740  -1.309   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.748  -3.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.864   0.723   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.738  -1.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.485  -8.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.727  -7.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.075  -2.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.560  -5.602   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.081  -3.645   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.151  -4.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.285   5.775   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.085  -4.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.410  -2.084   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.077  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.334   2.190   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.408  -1.298   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.424  -7.711   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.314  -0.513   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.929  -1.351   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.732   0.200   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.652  -9.574   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.136  -7.754   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.405  -1.330   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      16.802  -4.692   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.959   7.280   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.801   1.720   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.750  -4.420   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.984  -3.450   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.908  -5.891   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.417  -4.410   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   13   14                                                       
CONECT    9   10   21                                                       
CONECT   10    9   26                                                       
CONECT   11   16   25                                                       
CONECT   12   15   27                                                       
CONECT   13    8   36                                                       
CONECT   14    8   40                                                       
CONECT   15   12   38                                                       
CONECT   16   11   39                                                       
CONECT   17   22   41                                                       
CONECT   18   24   42                                                       
CONECT   19   23   52                                                       
CONECT   20   41   53                                                       
CONECT   21    9   28   41                                                  
CONECT   22   17   28   43                                                  
CONECT   23   19   29   44                                                  
CONECT   24   18   30   54                                                  
CONECT   25   11   37   38                                                  
CONECT   26   10   38   39                                                  
CONECT   27   12   37   55                                                  
CONECT   28   21   22   40                                                  
CONECT   29   23   32   45                                                  
CONECT   30   24   31   46                                                  
CONECT   31   30   33   47                                                  
CONECT   32   29   34   48                                                  
CONECT   33   31   35   49                                                  
CONECT   34   32   52   55                                                  
CONECT   35   33   53   54                                                  
CONECT   36    1    2   13   50                                             
CONECT   37    3    4   25   27                                             
CONECT   38    5   15   25   26                                             
CONECT   39    6   16   26   41                                             
CONECT   40    7   14   28   51                                             
CONECT   41   17   20   21   39                                             
CONECT   42   18                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   36                                                            
CONECT   51   40                                                            
CONECT   52   19   34                                                       
CONECT   53   20   35                                                       
CONECT   54   24   35                                                       
CONECT   55   27   34                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0040658
HETATM    1  C1  UNL     1      -8.255   3.284  -2.750  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.166   4.336  -2.791  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.421   5.285  -1.644  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.244   5.025  -4.000  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.811   3.716  -2.709  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.582   2.574  -2.111  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.196   2.026  -2.075  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.729   1.862  -0.622  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.801   3.276  -0.054  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.716   1.151   0.011  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.362   1.318  -0.592  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.118   0.010  -1.199  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.820  -0.607  -1.949  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.753  -0.363  -0.638  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.086  -0.179   0.827  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.227  -1.176   1.052  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.872  -2.486   0.788  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.958  -3.311   1.011  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.254  -3.979  -0.168  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.784  -5.271  -0.212  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.076  -5.893  -1.576  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.455  -5.875  -1.745  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.402  -6.183   0.815  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.644  -6.658   0.391  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.463  -5.491   2.131  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.762  -5.099   2.477  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.598  -4.275   2.120  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.238  -4.589   2.060  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.753   1.171   0.799  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.838   2.328   0.992  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.026   2.142   2.206  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.761   0.851   2.256  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.172   1.084   1.833  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.832   1.923   2.950  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.372   1.872   0.589  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.823   1.977   0.223  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.480   0.635  -0.021  1.00  0.00           C  
HETATM   38  O10 UNL     1       5.806   0.930  -0.265  1.00  0.00           O  
HETATM   39  C29 UNL     1       6.310   0.608  -1.471  1.00  0.00           C  
HETATM   40  O11 UNL     1       7.269  -0.413  -1.243  1.00  0.00           O  
HETATM   41  C30 UNL     1       8.512   0.116  -0.941  1.00  0.00           C  
HETATM   42  C31 UNL     1       9.141   0.542  -2.251  1.00  0.00           C  
HETATM   43  O12 UNL     1       9.545  -0.630  -2.929  1.00  0.00           O  
HETATM   44  C32 UNL     1       8.100   1.203  -3.080  1.00  0.00           C  
HETATM   45  O13 UNL     1       7.504   0.293  -3.984  1.00  0.00           O  
HETATM   46  C33 UNL     1       6.936   1.749  -2.242  1.00  0.00           C  
HETATM   47  O14 UNL     1       6.030   2.233  -3.199  1.00  0.00           O  
HETATM   48  C34 UNL     1       4.322  -0.154   1.287  1.00  0.00           C  
HETATM   49  C35 UNL     1       5.328   0.407   2.238  1.00  0.00           C  
HETATM   50  C36 UNL     1       4.752  -1.614   1.054  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.923  -0.210   1.718  1.00  0.00           C  
HETATM   52  C38 UNL     1       2.169  -1.012   0.645  1.00  0.00           C  
HETATM   53  C39 UNL     1       0.895  -1.459   1.305  1.00  0.00           C  
HETATM   54  C40 UNL     1       0.019  -0.340   1.792  1.00  0.00           C  
HETATM   55  C41 UNL     1      -0.687  -0.950   3.041  1.00  0.00           C  
HETATM   56  H1  UNL     1      -8.080   2.451  -3.441  1.00  0.00           H  
HETATM   57  H2  UNL     1      -8.394   2.911  -1.697  1.00  0.00           H  
HETATM   58  H3  UNL     1      -9.205   3.784  -3.011  1.00  0.00           H  
HETATM   59  H4  UNL     1      -6.461   5.586  -1.156  1.00  0.00           H  
HETATM   60  H5  UNL     1      -7.909   6.211  -2.037  1.00  0.00           H  
HETATM   61  H6  UNL     1      -8.109   4.857  -0.894  1.00  0.00           H  
HETATM   62  H7  UNL     1      -7.160   6.006  -3.798  1.00  0.00           H  
HETATM   63  H8  UNL     1      -4.986   4.254  -3.173  1.00  0.00           H  
HETATM   64  H9  UNL     1      -6.424   2.065  -1.660  1.00  0.00           H  
HETATM   65  H10 UNL     1      -3.514   2.691  -2.631  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.234   1.074  -2.621  1.00  0.00           H  
HETATM   67  H12 UNL     1      -3.886   3.283   1.046  1.00  0.00           H  
HETATM   68  H13 UNL     1      -4.796   3.675  -0.414  1.00  0.00           H  
HETATM   69  H14 UNL     1      -3.052   3.948  -0.477  1.00  0.00           H  
HETATM   70  H15 UNL     1      -4.622   1.229   0.995  1.00  0.00           H  
HETATM   71  H16 UNL     1      -1.730   2.035  -1.211  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.060   0.367  -1.049  1.00  0.00           H  
HETATM   73  H18 UNL     1      -0.593  -1.393  -0.948  1.00  0.00           H  
HETATM   74  H19 UNL     1      -3.067  -0.973   0.354  1.00  0.00           H  
HETATM   75  H20 UNL     1      -2.649  -1.121   2.070  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.854  -2.712   1.358  1.00  0.00           H  
HETATM   77  H22 UNL     1      -1.676  -5.295  -0.103  1.00  0.00           H  
HETATM   78  H23 UNL     1      -2.750  -6.951  -1.531  1.00  0.00           H  
HETATM   79  H24 UNL     1      -2.583  -5.331  -2.386  1.00  0.00           H  
HETATM   80  H25 UNL     1      -4.716  -5.653  -2.671  1.00  0.00           H  
HETATM   81  H26 UNL     1      -2.703  -7.064   0.913  1.00  0.00           H  
HETATM   82  H27 UNL     1      -4.566  -7.567  -0.023  1.00  0.00           H  
HETATM   83  H28 UNL     1      -3.091  -6.152   2.950  1.00  0.00           H  
HETATM   84  H29 UNL     1      -4.781  -5.023   3.463  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.712  -3.669   3.068  1.00  0.00           H  
HETATM   86  H31 UNL     1      -0.908  -4.824   2.975  1.00  0.00           H  
HETATM   87  H32 UNL     1      -2.533   1.162   1.584  1.00  0.00           H  
HETATM   88  H33 UNL     1      -0.294   2.598   0.070  1.00  0.00           H  
HETATM   89  H34 UNL     1      -1.499   3.225   1.193  1.00  0.00           H  
HETATM   90  H35 UNL     1       0.662   3.007   2.295  1.00  0.00           H  
HETATM   91  H36 UNL     1      -0.723   2.252   3.091  1.00  0.00           H  
HETATM   92  H37 UNL     1       0.876   0.710   3.388  1.00  0.00           H  
HETATM   93  H38 UNL     1       3.376   2.783   2.586  1.00  0.00           H  
HETATM   94  H39 UNL     1       3.403   1.252   3.643  1.00  0.00           H  
HETATM   95  H40 UNL     1       2.039   2.349   3.639  1.00  0.00           H  
HETATM   96  H41 UNL     1       1.832   1.568  -0.293  1.00  0.00           H  
HETATM   97  H42 UNL     1       2.050   2.933   0.808  1.00  0.00           H  
HETATM   98  H43 UNL     1       4.438   2.597   0.873  1.00  0.00           H  
HETATM   99  H44 UNL     1       3.845   2.495  -0.784  1.00  0.00           H  
HETATM  100  H45 UNL     1       3.947   0.159  -0.842  1.00  0.00           H  
HETATM  101  H46 UNL     1       5.591   0.122  -2.177  1.00  0.00           H  
HETATM  102  H47 UNL     1       8.485   0.989  -0.277  1.00  0.00           H  
HETATM  103  H48 UNL     1       9.115  -0.710  -0.508  1.00  0.00           H  
HETATM  104  H49 UNL     1      10.058   1.145  -2.101  1.00  0.00           H  
HETATM  105  H50 UNL     1      10.126  -1.195  -2.357  1.00  0.00           H  
HETATM  106  H51 UNL     1       8.548   1.997  -3.682  1.00  0.00           H  
HETATM  107  H52 UNL     1       7.547  -0.631  -3.635  1.00  0.00           H  
HETATM  108  H53 UNL     1       7.315   2.555  -1.605  1.00  0.00           H  
HETATM  109  H54 UNL     1       5.455   1.466  -3.453  1.00  0.00           H  
HETATM  110  H55 UNL     1       5.319  -0.120   3.233  1.00  0.00           H  
HETATM  111  H56 UNL     1       5.373   1.489   2.306  1.00  0.00           H  
HETATM  112  H57 UNL     1       6.338   0.103   1.814  1.00  0.00           H  
HETATM  113  H58 UNL     1       4.709  -1.885  -0.010  1.00  0.00           H  
HETATM  114  H59 UNL     1       5.834  -1.767   1.343  1.00  0.00           H  
HETATM  115  H60 UNL     1       4.204  -2.305   1.730  1.00  0.00           H  
HETATM  116  H61 UNL     1       2.834  -0.798   2.641  1.00  0.00           H  
HETATM  117  H62 UNL     1       2.050  -0.458  -0.280  1.00  0.00           H  
HETATM  118  H63 UNL     1       2.718  -1.952   0.386  1.00  0.00           H  
HETATM  119  H64 UNL     1       1.239  -2.102   2.173  1.00  0.00           H  
HETATM  120  H65 UNL     1       0.416  -2.168   0.621  1.00  0.00           H  
HETATM  121  H66 UNL     1       0.098  -1.020   3.859  1.00  0.00           H  
HETATM  122  H67 UNL     1      -0.994  -1.985   2.879  1.00  0.00           H  
HETATM  123  H68 UNL     1      -1.431  -0.263   3.443  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4    5
CONECT    3   59   60   61
CONECT    4   62
CONECT    5    6    6   63
CONECT    6    7   64
CONECT    7    8   65   66
CONECT    8    9   10   11
CONECT    9   67   68   69
CONECT   10   70
CONECT   11   12   29   71
CONECT   12   13   13   14
CONECT   14   15   72   73
CONECT   15   16   29   54
CONECT   16   17   74   75
CONECT   17   18
CONECT   18   19   27   76
CONECT   19   20
CONECT   20   21   23   77
CONECT   21   22   78   79
CONECT   22   80
CONECT   23   24   25   81
CONECT   24   82
CONECT   25   26   27   83
CONECT   26   84
CONECT   27   28   85
CONECT   28   86
CONECT   29   30   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   54   92
CONECT   33   34   35   51
CONECT   34   93   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38   48  100
CONECT   38   39
CONECT   39   40   46  101
CONECT   40   41
CONECT   41   42  102  103
CONECT   42   43   44  104
CONECT   43  105
CONECT   44   45   46  106
CONECT   45  107
CONECT   46   47  108
CONECT   47  109
CONECT   48   49   50   51
CONECT   49  110  111  112
CONECT   50  113  114  115
CONECT   51   52  116
CONECT   52   53  117  118
CONECT   53   54  119  120
CONECT   54   55
CONECT   55  121  122  123
END

HMDB0040658
     RDKit          3D
Hoduloside VI
123128  0  0  0  0  0  0  0  0999 V2000
   -8.2550    3.2843   -2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    4.3355   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4212    5.2851   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443    5.0252   -3.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    3.7162   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824    2.5740   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.0258   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    1.8617   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    3.2757   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.1511    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    1.3176   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.0104   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -0.6074   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.3627   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.1786    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.1756    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -2.4863    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -3.3114    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -3.9787   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -5.2711   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -5.8926   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -5.8749   -1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -6.1830    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -6.6575    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -5.4911    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -5.0990    2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -4.2750    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -4.5890    2.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.1706    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.3282    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    2.1417    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.8513    2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.0840    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    1.9229    2.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.8716    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.9773    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.6345   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    0.9298   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.6081   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   -0.4128   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.1155   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406    0.5416   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -0.6303   -2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    1.2030   -3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    0.2933   -3.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    1.7493   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    2.2327   -3.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -0.1536    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    0.4073    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -1.6141    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.2102    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -1.0119    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.4595    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.3398    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.9503    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    2.4510   -3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3939    2.9109   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2051    3.7842   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    5.5864   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    6.2107   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    4.8570   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    6.0063   -3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    4.2542   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    2.0648   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    2.6909   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    1.0739   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    3.2826    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    3.6753   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    3.9477   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.2291    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    2.0345   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    0.3669   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.3931   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.9725    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -1.1210    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -2.7120    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -5.2951   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -6.9510   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -5.3306   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -5.6530   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5659   -7.5669   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -6.1525    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -5.0229    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -3.6692    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -4.8244    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.1619    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    2.5984    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    3.2250    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    3.0067    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    2.2520    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    0.7101    3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    2.7832    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    1.2518    3.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    2.3487    3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.5676   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.9333    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    2.5965    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9470    0.1591   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.1224   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.9885   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -0.7098   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577    1.1448   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261   -1.1951   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5483    1.9966   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   -0.6308   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    2.5549   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.4656   -3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -0.1202    3.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    1.4892    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    0.1028    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -1.8855   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -1.7669    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -2.3048    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.7984    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.4585   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.9519    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -2.1022    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.1678    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.0203    3.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.9851    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.2635    3.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₆₈O₁₄

Average Molecular Weight

784.9702

Monoisotopic Molecular Weight

784.460906884

IUPAC Name

14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

Traditional Name

CAS Registry Number

154971-10-5

SMILES

CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O

InChI Identifier

InChI=1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+

InChI Key

VBKOGDDRGMIPNJ-MDWZMJQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040658)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040658)

Source

Endogenous

Endogenous (HMDB: HMDB0040658)

Animal

Animal (HMDB: HMDB0040658)

Exogenous

Food

Food (HMDB: HMDB0040658)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040658)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040658)

Cellular process

Cell signaling (HMDB: HMDB0040658)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040658)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040658)

Nutrient

Nutrient (HMDB: HMDB0040658)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040658)

Emulsifier (HMDB: HMDB0040658)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.32	ALOGPS
logP	0.53	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	198.82 m³·mol⁻¹	ChemAxon
Polarizability	86.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	273.098	30932474
DeepCCS	[M-H]-	271.203	30932474
DeepCCS	[M-2H]-	304.442	30932474
DeepCCS	[M+Na]+	278.885	30932474
AllCCS	[M+H]+	269.0	32859911
AllCCS	[M+H-H2O]+	268.8	32859911
AllCCS	[M+NH4]+	269.2	32859911
AllCCS	[M+Na]+	269.3	32859911
AllCCS	[M-H]-	248.6	32859911
AllCCS	[M+Na-2H]-	254.3	32859911
AllCCS	[M+HCOO]-	260.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hoduloside VI	CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O	3452.5	Standard polar	33892256
Hoduloside VI	CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O	5072.2	Standard non polar	33892256
Hoduloside VI	CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O	5777.5	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 - Hoduloside VI GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hoduloside VI GC-MS (TBDMS_1_11) - 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 - Hoduloside VI 10V, Positive-QTOF	splash10-00ks-0100027900-042fa6ecd1d72a5e6abd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 20V, Positive-QTOF	splash10-000i-0100429100-285f298fe1a3dc3c8316	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 40V, Positive-QTOF	splash10-000i-2310639200-13129b48aa5cbe06b97b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 10V, Negative-QTOF	splash10-0f89-2300008900-0e6392d5d861358182dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 20V, Negative-QTOF	splash10-0fsi-2600119300-9ff3338539e662b7922e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 40V, Negative-QTOF	splash10-06uu-9500365000-9efcc3ed78859c242b9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 10V, Negative-QTOF	splash10-001i-0000001900-fc1acd16fdb678f71fde	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 20V, Negative-QTOF	splash10-0a59-8200008900-c9776b8a7cf55658c9b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 40V, Negative-QTOF	splash10-0a4l-9000001200-d4d7a1a3ade6fa639d80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 10V, Positive-QTOF	splash10-014r-0000019400-4a30ad64b812e434c81a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 20V, Positive-QTOF	splash10-014i-1300559300-308d34535838b25214a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hoduloside VI 40V, Positive-QTOF	splash10-014l-6530903000-fdc79cb9795a32b057e2	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

FDB020453

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752892

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Hoduloside VI (HMDB0040658)

MOL for HMDB0040658 (Hoduloside VI)

3D MOL for HMDB0040658 (Hoduloside VI)

3D SDF for HMDB0040658 (Hoduloside VI)

3D-SDF for HMDB0040658 (Hoduloside VI)

PDB for HMDB0040658 (Hoduloside VI)

3D PDB for HMDB0040658 (Hoduloside VI)

SMILES for HMDB0040658 (Hoduloside VI)

INCHI for HMDB0040658 (Hoduloside VI)

Structure for HMDB0040658 (Hoduloside VI)

3D Structure for HMDB0040658 (Hoduloside VI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra