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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:19:19 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040745

Secondary Accession Numbers

HMDB40745

Metabolite Identification

Common Name

Polypodoside C

Description

Polypodoside C belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Polypodoside C is an extremely weak basic (essentially neutral) compound (based on its pKa). Polypodoside C is a constituent of the rhizomes of the licorice fern Polypodium glycyrrhiza. It is a natural sweetener.

Structure

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


  Mrv1652303062020502D          

 60 66  0  0  0  0            999 V2000
10001.8085 9999.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6682 9997.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3833 9995.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5290 9995.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1022 9998.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3877 9998.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1022 9995.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6712 9995.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6712 9997.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1008 9997.4926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.3863 9997.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.3863 9996.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.1008 9995.8426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8153 9996.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8153 9997.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9559 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2414 9997.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2414 9996.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9559 9995.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6683 9997.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6683 9996.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3828 9995.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0973 9996.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0959 9998.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3814 9998.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3814 9997.5040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0959 9997.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8104 9998.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5950 9997.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0799 9997.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8813 9999.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.022210001.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010003.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.592910004.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.306510004.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.171810001.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.157410003.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.453610001.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.593610003.5328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.879110003.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.879110002.2952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.593610001.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.308110002.2952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.308110003.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.022910001.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.308410000.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.3084 9999.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.0229 9999.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7374 9999.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.737410000.6453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6688 9995.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.5950 9998.5841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.5950 9999.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.3087 9998.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.594110000.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5297 9996.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10003.308610001.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3855 9996.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.8085 9996.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.8104 9997.5041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  1  0  0  0
 11  9  1  6  0  0  0
 12  8  1  1  0  0  0
 13  7  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 18  4  1  1  0  0  0
 22  3  2  0  0  0  0
 19 21  1  0  0  0  0
 16 20  1  0  0  0  0
 20  2  1  1  0  0  0
 26 20  1  0  0  0  0
 23 27  2  0  0  0  0
 29 30  1  0  0  0  0
 34 35  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  1  0  0  0  0
 45 50  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 32 43  1  0  0  0  0
 44 33  1  1  0  0  0
 39 34  1  1  0  0  0
 40 37  1  6  0  0  0
 41 36  1  1  0  0  0
 45 32  1  1  0  0  0
 50 38  1  6  0  0  0
 24 28  1  0  0  0  0
 28  1  1  1  0  0  0
 21 51  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 52 28  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  6  0  0  0
 53 47  1  0  0  0  0
 47 55  1  6  0  0  0
 14 56  1  6  0  0  0
 43 57  1  1  0  0  0
 26 58  1  6  0  0  0
 28 60  1  0  0  0  0
 60 29  1  0  0  0  0
 27 60  1  0  0  0  0
 60 59  1  6  0  0  0
M  END

HMDB0040745
     RDKit          3D
Polypodoside C
118124  0  0  0  0  0  0  0  0999 V2000
   10.4673    1.3016    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9196    1.0318    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792   -0.1739    2.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8776   -1.0681    1.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1496   -1.4367    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -2.2888    1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   -3.0497   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -1.9947    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -0.6561    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -0.5634    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -0.0697   -1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3792    1.0823   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    1.2139   -1.8664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0911    0.7503   -1.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1638    1.6656    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.0721   -1.6115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6521    2.4663   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.4070   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.1386   -2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.5924   -1.7909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7830    0.0877   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.0437   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -1.4681   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.6724   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -0.3675   -0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6210   -0.8776    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998    0.3002    0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5273   -0.1739    1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -0.0538    0.9048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6008    0.8031    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7906    1.0548    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7358    1.8195    1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9398    2.0891    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4294   -0.1577    0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3367   -0.1034   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8457   -1.4464    0.8850 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2122   -1.6927    2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3593   -1.4174    0.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0623   -1.8544   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7807    1.3875    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    1.7733    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    0.5426    0.4617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3368   -0.0805    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.0101   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2756    1.2831    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    1.5986    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.6310   -0.7528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7537   -0.7227   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    0.7220   -3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -0.6808   -3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.1507   -2.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6690   -2.1129   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    0.0640    1.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6024    1.4405    1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    1.4055    4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1934    0.5208    3.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9698    2.2874    3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -0.6090    3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339   -0.4728    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880   -2.3420    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1728   -2.9806    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -2.3777   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9159   -3.6228   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4677   -3.7858    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -0.3202   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    0.1355   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    2.3514   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.2882   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    2.5703    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    2.0488    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    1.0997    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.7980   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.4585   -3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    1.1975   -3.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.1289   -3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.2409   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.6723   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -1.7058   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771    0.1969   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -1.5604    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -1.4765   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    0.7023   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6376    0.4143   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5369    1.7606    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2611    2.8122    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9209    1.3119    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7789    2.4004    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4981   -0.1549    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7410   -0.9524   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3159   -2.2673    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9891   -0.8967    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508   -2.1512    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0593   -2.8228   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    2.2961    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    1.1730    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    2.2141   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    2.5005    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.7127    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.3497    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.9842    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    1.9725   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    2.1536    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.3739    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.6829    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    2.6074   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -1.1375    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -1.4080   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.5529    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    1.3353   -3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    1.0053   -3.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.7565   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -1.3593   -3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.7681   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -1.5378   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -2.6755   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -2.8764   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   -0.3330    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    1.7093    1.4397 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
  4  6  1  0
  6  7  1  0
  6  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
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 13 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  9 53  1  0
 53 54  1  0
 53  3  1  0
 51 11  1  0
 47 16  1  0
 47 20  1  0
 44 21  1  0
 42 25  1  0
 38 29  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  1
  4 59  1  6
  5 60  1  0
  6 61  1  1
  7 62  1  0
  7 63  1  0
  7 64  1  0
  9 65  1  6
 11 66  1  6
 13 67  1  6
 14 68  1  1
 15 69  1  0
 15 70  1  0
 15 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  6
 22 78  1  0
 25 79  1  6
 26 80  1  0
 26 81  1  0
 27 82  1  6
 29 83  1  6
 31 84  1  6
 32 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  6
 35 89  1  0
 36 90  1  6
 37 91  1  0
 38 92  1  1
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  6
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 50111  1  0
 50112  1  0
 51113  1  1
 52114  1  0
 52115  1  0
 52116  1  0
 53117  1  1
 54118  1  0
M  END


  Mrv1652303062020502D          

 60 66  0  0  0  0            999 V2000
10001.8085 9999.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6682 9997.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3833 9995.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5290 9995.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1022 9998.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3877 9998.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1022 9995.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6712 9995.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6712 9997.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1008 9997.4926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.3863 9997.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.3863 9996.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.1008 9995.8426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8153 9996.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8153 9997.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9559 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2414 9997.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2414 9996.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9559 9995.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6683 9997.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6683 9996.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3828 9995.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0973 9996.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0959 9998.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3814 9998.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3814 9997.5040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0959 9997.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8104 9998.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5950 9997.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0799 9997.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8813 9999.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.022210001.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010003.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.592910004.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.306510004.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.171810001.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.157410003.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.453610001.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.593610003.5328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.879110003.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.879110002.2952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.593610001.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.308110002.2952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.308110003.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.022910001.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.308410000.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.3084 9999.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.0229 9999.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7374 9999.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.737410000.6453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6688 9995.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.5950 9998.5841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.5950 9999.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.3087 9998.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.594110000.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5297 9996.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10003.308610001.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3855 9996.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.8085 9996.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.8104 9997.5041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  1  0  0  0
 11  9  1  6  0  0  0
 12  8  1  1  0  0  0
 13  7  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 18  4  1  1  0  0  0
 22  3  2  0  0  0  0
 19 21  1  0  0  0  0
 16 20  1  0  0  0  0
 20  2  1  1  0  0  0
 26 20  1  0  0  0  0
 23 27  2  0  0  0  0
 29 30  1  0  0  0  0
 34 35  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  1  0  0  0  0
 45 50  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 32 43  1  0  0  0  0
 44 33  1  1  0  0  0
 39 34  1  1  0  0  0
 40 37  1  6  0  0  0
 41 36  1  1  0  0  0
 45 32  1  1  0  0  0
 50 38  1  6  0  0  0
 24 28  1  0  0  0  0
 28  1  1  1  0  0  0
 21 51  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 52 28  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  6  0  0  0
 53 47  1  0  0  0  0
 47 55  1  6  0  0  0
 14 56  1  6  0  0  0
 43 57  1  1  0  0  0
 26 58  1  6  0  0  0
 28 60  1  0  0  0  0
 60 29  1  0  0  0  0
 27 60  1  0  0  0  0
 60 59  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0040745

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)([C@H](C)[C@]3([H])CC[C@@H](C)[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)O3)[C@@]1(C)CC[C@@]1([H])C2=CC(=O)[C@@]2([H])C[C@H](CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O14/c1-18-7-8-27(52-35(18)54-37-33(47)34(49-6)29(43)20(3)50-37)19(2)40(48)14-11-24-22-16-26(42)25-15-21(9-12-38(25,4)23(22)10-13-39(24,40)5)51-36-32(46)31(45)30(44)28(17-41)53-36/h16,18-21,23-25,27-37,41,43-48H,7-15,17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36-,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
MJFULEHSWVMRQG-ICMXPTIASA-N

> <FORMULA>
C40H64O14

> <MOLECULAR_WEIGHT>
768.938

> <EXACT_MASS>
768.429606741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0761416248526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7S,11S,14S,15S)-14-[(1R)-1-[(2S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-methyloxan-2-yl]ethyl]-14-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.5956449886666668

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.466194253517163

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94537007572246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541530089

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
191.74309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,11S,14S,15S)-14-[(1R)-1-[(2S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-methyloxan-2-yl]ethyl]-14-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040745
     RDKit          3D
Polypodoside C
118124  0  0  0  0  0  0  0  0999 V2000
   10.4673    1.3016    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9196    1.0318    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792   -0.1739    2.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8776   -1.0681    1.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1496   -1.4367    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -2.2888    1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   -3.0497   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -1.9947    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -0.6561    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -0.5634    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -0.0697   -1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3792    1.0823   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    1.2139   -1.8664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0911    0.7503   -1.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1638    1.6656    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.0721   -1.6115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6521    2.4663   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.4070   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.1386   -2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.5924   -1.7909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7830    0.0877   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.0437   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -1.4681   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.6724   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -0.3675   -0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6210   -0.8776    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998    0.3002    0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5273   -0.1739    1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -0.0538    0.9048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6008    0.8031    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7906    1.0548    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7358    1.8195    1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9398    2.0891    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4294   -0.1577    0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3367   -0.1034   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8457   -1.4464    0.8850 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2122   -1.6927    2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5770    2.1536    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0    8670.0438665.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.0478662.767   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8667.3828657.360   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8662.0548658.907   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8659.3918663.527   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8658.0578664.295   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8659.3918657.367   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8656.7208658.907   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8656.7208661.987   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8659.3888661.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8658.0548661.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8658.0548659.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.3888658.906   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.7228659.676   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8660.7228661.216   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8664.7188661.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.3848661.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.3848659.681   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.7188658.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.0478661.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.0478659.681   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.3818658.911   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.7158659.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.7128664.318   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.3798663.548   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8667.3798662.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8668.7128661.238   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8670.0468663.548   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8671.5118661.532   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.4168662.778   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8670.1788666.330   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8674.1758670.184   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8674.1638673.283   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8671.5078674.804   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8672.8398675.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8668.8548670.157   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0    8668.8278673.241   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0    8676.8478668.644   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8671.5088673.261   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8670.1748672.491   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8670.1748670.951   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0    8671.5088670.181   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0    8672.8428670.951   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8672.8428672.491   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8674.1768668.641   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0    8672.8428667.871   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0    8672.8428666.331   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8674.1768665.561   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8675.5108666.331   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8675.5108667.871   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0    8666.0488658.141   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0    8671.5118664.024   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8671.5118665.564   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0    8672.8438664.794   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0    8671.5098667.102   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0    8662.0558660.446   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0    8672.8438669.411   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0    8667.3868660.467   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0    8670.0438660.468   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0    8670.0468662.008   0.000  0.00  0.00           C+0
CONECT    1   28                                                            
CONECT    2   20                                                            
CONECT    3   22                                                            
CONECT    4   14   18                                                       
CONECT    5    6   10                                                       
CONECT    6    5                                                            
CONECT    7   13                                                            
CONECT    8   12                                                            
CONECT    9   11                                                            
CONECT   10   11   15    5                                                  
CONECT   11   10   12    9                                                  
CONECT   12   11   13    8                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15    4   56                                             
CONECT   15   10   14                                                       
CONECT   16   17   20                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19    4                                                  
CONECT   19   18   21                                                       
CONECT   20   21   16    2   26                                             
CONECT   21   20   22   19   51                                             
CONECT   22   21   23    3                                                  
CONECT   23   22   27                                                       
CONECT   24   25   28                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   20   58                                             
CONECT   27   26   23   60                                                  
CONECT   28   24    1   52   60                                             
CONECT   29   30   60                                                       
CONECT   30   29   52                                                       
CONECT   31   53                                                            
CONECT   32   43   45                                                       
CONECT   33   44                                                            
CONECT   34   35   39                                                       
CONECT   35   34                                                            
CONECT   36   41                                                            
CONECT   37   40                                                            
CONECT   38   50                                                            
CONECT   39   40   44   34                                                  
CONECT   40   39   41   37                                                  
CONECT   41   40   42   36                                                  
CONECT   42   41   43                                                       
CONECT   43   44   42   32   57                                             
CONECT   44   39   43   33                                                  
CONECT   45   50   46   32                                                  
CONECT   46   45   47                                                       
CONECT   47   48   46   53   55                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   45   49   38                                                  
CONECT   51   21                                                            
CONECT   52   53   54   28   30                                             
CONECT   53   52   31   47                                                  
CONECT   54   52                                                            
CONECT   55   47                                                            
CONECT   56   14                                                            
CONECT   57   43                                                            
CONECT   58   26                                                            
CONECT   59   60                                                            
CONECT   60   28   29   27   59                                             
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

COMPND    HMDB0040745
HETATM    1  C1  UNL     1      10.467   1.302   3.583  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.920   1.032   2.340  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.179  -0.174   2.354  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.878  -1.068   1.354  1.00  0.00           C  
HETATM    5  O2  UNL     1      11.150  -1.437   1.869  1.00  0.00           O  
HETATM    6  C4  UNL     1       9.099  -2.289   1.002  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.707  -3.050  -0.157  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.779  -1.995   0.822  1.00  0.00           O  
HETATM    9  C6  UNL     1       7.511  -0.656   0.574  1.00  0.00           C  
HETATM   10  O4  UNL     1       6.196  -0.563   0.156  1.00  0.00           O  
HETATM   11  C7  UNL     1       6.054  -0.070  -1.129  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.379   1.082  -1.107  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.220   1.214  -1.866  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.091   0.750  -1.049  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.164   1.666   0.212  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.696   1.072  -1.612  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.652   2.466  -1.706  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.440   0.407  -2.935  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.011  -0.139  -2.918  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.560   0.592  -1.791  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.783   0.088  -1.200  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.314  -1.044  -1.558  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.547  -1.468  -0.906  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.885  -2.672  -0.772  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.420  -0.367  -0.387  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.621  -0.878   0.329  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.500   0.300   0.678  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.527  -0.174   1.476  1.00  0.00           O  
HETATM   29  C21 UNL     1      -8.769  -0.054   0.905  1.00  0.00           C  
HETATM   30  O9  UNL     1      -9.601   0.803   1.617  1.00  0.00           O  
HETATM   31  C22 UNL     1     -10.791   1.055   0.940  1.00  0.00           C  
HETATM   32  C23 UNL     1     -11.736   1.819   1.858  1.00  0.00           C  
HETATM   33  O10 UNL     1     -12.940   2.089   1.210  1.00  0.00           O  
HETATM   34  C24 UNL     1     -11.429  -0.158   0.355  1.00  0.00           C  
HETATM   35  O11 UNL     1     -11.337  -0.103  -1.030  1.00  0.00           O  
HETATM   36  C25 UNL     1     -10.846  -1.446   0.885  1.00  0.00           C  
HETATM   37  O12 UNL     1     -11.212  -1.693   2.196  1.00  0.00           O  
HETATM   38  C26 UNL     1      -9.359  -1.417   0.721  1.00  0.00           C  
HETATM   39  O13 UNL     1      -9.062  -1.854  -0.572  1.00  0.00           O  
HETATM   40  C27 UNL     1      -5.781   1.388   1.397  1.00  0.00           C  
HETATM   41  C28 UNL     1      -4.470   1.773   0.752  1.00  0.00           C  
HETATM   42  C29 UNL     1      -3.600   0.543   0.462  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.337  -0.080   1.835  1.00  0.00           C  
HETATM   44  C31 UNL     1      -2.341   1.010  -0.153  1.00  0.00           C  
HETATM   45  C32 UNL     1      -1.276   1.283   0.838  1.00  0.00           C  
HETATM   46  C33 UNL     1       0.079   1.599   0.277  1.00  0.00           C  
HETATM   47  C34 UNL     1       0.577   0.631  -0.753  1.00  0.00           C  
HETATM   48  C35 UNL     1       0.754  -0.723  -0.112  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.486   0.722  -3.212  1.00  0.00           C  
HETATM   50  C37 UNL     1       4.927  -0.681  -3.281  1.00  0.00           C  
HETATM   51  C38 UNL     1       5.531  -1.151  -2.014  1.00  0.00           C  
HETATM   52  C39 UNL     1       6.669  -2.113  -2.386  1.00  0.00           C  
HETATM   53  C40 UNL     1       7.763   0.064   1.882  1.00  0.00           C  
HETATM   54  O14 UNL     1       7.602   1.440   1.742  1.00  0.00           O  
HETATM   55  H1  UNL     1       9.679   1.406   4.366  1.00  0.00           H  
HETATM   56  H2  UNL     1      11.193   0.521   3.892  1.00  0.00           H  
HETATM   57  H3  UNL     1      10.970   2.287   3.510  1.00  0.00           H  
HETATM   58  H4  UNL     1       9.224  -0.609   3.375  1.00  0.00           H  
HETATM   59  H5  UNL     1      10.134  -0.473   0.446  1.00  0.00           H  
HETATM   60  H6  UNL     1      10.988  -2.342   2.282  1.00  0.00           H  
HETATM   61  H7  UNL     1       9.173  -2.981   1.880  1.00  0.00           H  
HETATM   62  H8  UNL     1      10.217  -2.378  -0.884  1.00  0.00           H  
HETATM   63  H9  UNL     1       8.916  -3.623  -0.648  1.00  0.00           H  
HETATM   64  H10 UNL     1      10.468  -3.786   0.206  1.00  0.00           H  
HETATM   65  H11 UNL     1       8.232  -0.320  -0.192  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.109   0.136  -1.485  1.00  0.00           H  
HETATM   67  H13 UNL     1       4.097   2.351  -1.952  1.00  0.00           H  
HETATM   68  H14 UNL     1       3.083  -0.288  -0.748  1.00  0.00           H  
HETATM   69  H15 UNL     1       2.579   2.570   0.034  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.222   2.049   0.344  1.00  0.00           H  
HETATM   71  H17 UNL     1       2.981   1.100   1.119  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.846   2.798  -2.600  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.054  -0.459  -3.142  1.00  0.00           H  
HETATM   74  H20 UNL     1       1.417   1.197  -3.716  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.542   0.129  -3.851  1.00  0.00           H  
HETATM   76  H22 UNL     1      -0.017  -1.241  -2.866  1.00  0.00           H  
HETATM   77  H23 UNL     1      -0.685   1.672  -2.096  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.906  -1.706  -2.316  1.00  0.00           H  
HETATM   79  H25 UNL     1      -4.777   0.197  -1.281  1.00  0.00           H  
HETATM   80  H26 UNL     1      -5.432  -1.560   1.157  1.00  0.00           H  
HETATM   81  H27 UNL     1      -6.213  -1.477  -0.427  1.00  0.00           H  
HETATM   82  H28 UNL     1      -6.869   0.702  -0.292  1.00  0.00           H  
HETATM   83  H29 UNL     1      -8.638   0.414  -0.098  1.00  0.00           H  
HETATM   84  H30 UNL     1     -10.537   1.761   0.124  1.00  0.00           H  
HETATM   85  H31 UNL     1     -11.261   2.812   2.046  1.00  0.00           H  
HETATM   86  H32 UNL     1     -11.921   1.312   2.804  1.00  0.00           H  
HETATM   87  H33 UNL     1     -12.779   2.400   0.276  1.00  0.00           H  
HETATM   88  H34 UNL     1     -12.498  -0.155   0.661  1.00  0.00           H  
HETATM   89  H35 UNL     1     -11.741  -0.952  -1.379  1.00  0.00           H  
HETATM   90  H36 UNL     1     -11.316  -2.267   0.268  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.989  -0.897   2.739  1.00  0.00           H  
HETATM   92  H38 UNL     1      -8.851  -2.151   1.403  1.00  0.00           H  
HETATM   93  H39 UNL     1      -9.059  -2.823  -0.662  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.425   2.296   1.357  1.00  0.00           H  
HETATM   95  H41 UNL     1      -5.661   1.173   2.492  1.00  0.00           H  
HETATM   96  H42 UNL     1      -4.730   2.214  -0.249  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.965   2.501   1.386  1.00  0.00           H  
HETATM   98  H44 UNL     1      -2.885   0.713   2.484  1.00  0.00           H  
HETATM   99  H45 UNL     1      -4.291  -0.350   2.332  1.00  0.00           H  
HETATM  100  H46 UNL     1      -2.731  -0.984   1.783  1.00  0.00           H  
HETATM  101  H47 UNL     1      -2.526   1.972  -0.717  1.00  0.00           H  
HETATM  102  H48 UNL     1      -1.577   2.154   1.462  1.00  0.00           H  
HETATM  103  H49 UNL     1      -1.141   0.374   1.486  1.00  0.00           H  
HETATM  104  H50 UNL     1       0.710   1.683   1.187  1.00  0.00           H  
HETATM  105  H51 UNL     1      -0.008   2.607  -0.221  1.00  0.00           H  
HETATM  106  H52 UNL     1      -0.250  -1.137   0.118  1.00  0.00           H  
HETATM  107  H53 UNL     1       1.383  -1.408  -0.691  1.00  0.00           H  
HETATM  108  H54 UNL     1       1.243  -0.553   0.869  1.00  0.00           H  
HETATM  109  H55 UNL     1       5.393   1.335  -3.575  1.00  0.00           H  
HETATM  110  H56 UNL     1       3.737   1.005  -3.991  1.00  0.00           H  
HETATM  111  H57 UNL     1       5.674  -0.757  -4.149  1.00  0.00           H  
HETATM  112  H58 UNL     1       4.109  -1.359  -3.655  1.00  0.00           H  
HETATM  113  H59 UNL     1       4.818  -1.768  -1.436  1.00  0.00           H  
HETATM  114  H60 UNL     1       7.586  -1.538  -2.663  1.00  0.00           H  
HETATM  115  H61 UNL     1       6.398  -2.675  -3.328  1.00  0.00           H  
HETATM  116  H62 UNL     1       6.841  -2.876  -1.621  1.00  0.00           H  
HETATM  117  H63 UNL     1       7.099  -0.333   2.694  1.00  0.00           H  
HETATM  118  H64 UNL     1       6.713   1.709   1.440  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4   53   58
CONECT    4    5    6   59
CONECT    5   60
CONECT    6    7    8   61
CONECT    7   62   63   64
CONECT    8    9
CONECT    9   10   53   65
CONECT   10   11
CONECT   11   12   51   66
CONECT   12   13
CONECT   13   14   49   67
CONECT   14   15   16   68
CONECT   15   69   70   71
CONECT   16   17   18   47
CONECT   17   72
CONECT   18   19   73   74
CONECT   19   20   75   76
CONECT   20   21   47   77
CONECT   21   22   22   44
CONECT   22   23   78
CONECT   23   24   24   25
CONECT   25   26   42   79
CONECT   26   27   80   81
CONECT   27   28   40   82
CONECT   28   29
CONECT   29   30   38   83
CONECT   30   31
CONECT   31   32   34   84
CONECT   32   33   85   86
CONECT   33   87
CONECT   34   35   36   88
CONECT   35   89
CONECT   36   37   38   90
CONECT   37   91
CONECT   38   39   92
CONECT   39   93
CONECT   40   41   94   95
CONECT   41   42   96   97
CONECT   42   43   44
CONECT   43   98   99  100
CONECT   44   45  101
CONECT   45   46  102  103
CONECT   46   47  104  105
CONECT   47   48
CONECT   48  106  107  108
CONECT   49   50  109  110
CONECT   50   51  111  112
CONECT   51   52  113
CONECT   52  114  115  116
CONECT   53   54  117
CONECT   54  118
END

HMDB0040745
     RDKit          3D
Polypodoside C
118124  0  0  0  0  0  0  0  0999 V2000
   10.4673    1.3016    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9196    1.0318    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792   -0.1739    2.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8776   -1.0681    1.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1496   -1.4367    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -2.2888    1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   -3.0497   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -1.9947    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -0.6561    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -0.5634    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -0.0697   -1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3792    1.0823   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    1.2139   -1.8664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0911    0.7503   -1.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1638    1.6656    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.0721   -1.6115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6521    2.4663   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.4070   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.1386   -2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.5924   -1.7909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7830    0.0877   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.0437   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -1.4681   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.6724   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -0.3675   -0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6210   -0.8776    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998    0.3002    0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5273   -0.1739    1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -0.0538    0.9048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6008    0.8031    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7906    1.0548    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7358    1.8195    1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9398    2.0891    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4294   -0.1577    0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3367   -0.1034   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8457   -1.4464    0.8850 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2122   -1.6927    2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3593   -1.4174    0.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0623   -1.8544   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7807    1.3875    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    1.7733    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    0.5426    0.4617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3368   -0.0805    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.0101   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2756    1.2831    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    1.5986    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.6310   -0.7528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7537   -0.7227   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    0.7220   -3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -0.6808   -3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.1507   -2.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6690   -2.1129   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    0.0640    1.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6024    1.4405    1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    1.4055    4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1934    0.5208    3.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9698    2.2874    3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -0.6090    3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339   -0.4728    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880   -2.3420    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1728   -2.9806    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -2.3777   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9159   -3.6228   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4677   -3.7858    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -0.3202   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    0.1355   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    2.3514   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.2882   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    2.5703    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    2.0488    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    1.0997    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.7980   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.4585   -3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    1.1975   -3.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.1289   -3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.2409   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.6723   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -1.7058   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771    0.1969   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -1.5604    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -1.4765   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    0.7023   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6376    0.4143   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5369    1.7606    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2611    2.8122    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9209    1.3119    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7789    2.4004    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4981   -0.1549    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7410   -0.9524   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3159   -2.2673    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9891   -0.8967    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508   -2.1512    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0593   -2.8228   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    2.2961    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    1.1730    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    2.2141   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    2.5005    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.7127    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.3497    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.9842    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    1.9725   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    2.1536    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.3739    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.6829    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    2.6074   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -1.1375    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -1.4080   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.5529    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    1.3353   -3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    1.0053   -3.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.7565   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -1.3593   -3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.7681   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -1.5378   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -2.6755   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -2.8764   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   -0.3330    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    1.7093    1.4397 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 53  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Polypodogenin 3-O-beta-D-glucopyranosyl-26-O-alpha-L-acropyranoside	HMDB
Polypodogenin 3-O-β-D-glucopyranosyl-26-O-α-L-acropyranoside	HMDB
Polypodoside C	HMDB

Chemical Formula

C₄₀H₆₄O₁₄

Average Molecular Weight

768.938

Monoisotopic Molecular Weight

768.429606741

IUPAC Name

(1R,2R,5S,7S,11S,14S,15S)-14-[(1R)-1-[(2S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-methyloxan-2-yl]ethyl]-14-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

CAS Registry Number

120015-17-0

SMILES

[H][C@@]12CC[C@](O)([C@H](C)[C@]3([H])CC[C@@H](C)[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)O3)[C@@]1(C)CC[C@@]1([H])C2=CC(=O)[C@@]2([H])C[C@H](CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C40H64O14/c1-18-7-8-27(52-35(18)54-37-33(47)34(49-6)29(43)20(3)50-37)19(2)40(48)14-11-24-22-16-26(42)25-15-21(9-12-38(25,4)23(22)10-13-39(24,40)5)51-36-32(46)31(45)30(44)28(17-41)53-36/h16,18-21,23-25,27-37,41,43-48H,7-15,17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36-,37+,38-,39+,40+/m1/s1

InChI Key

MJFULEHSWVMRQG-ICMXPTIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholestane-skeleton
Steroidal glycoside
Ecdysteroid
Diterpenoid
6-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Terpene glycoside
Delta-7-steroid
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040745)
Cell membrane (HMDB: HMDB0040745)

Biofluid or Excreta

Urine (HMDB: HMDB0040745)

Tissue substructure

Hepatic tissue (HMDB: HMDB0040745)

Cellular substructure

Extracellular (HMDB: HMDB0040745)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040745)

Source

Endogenous

Endogenous (HMDB: HMDB0040745)

Animal

Animal (HMDB: HMDB0040745)

Exogenous

Food

Food (HMDB: HMDB0040745)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040745)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040745)

Cellular process

Cell signaling (HMDB: HMDB0040745)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040745)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040745)

Nutrient

Nutrient (HMDB: HMDB0040745)

Molecular messenger

Signaling molecule (HMDB: HMDB0040745)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040745)

Emulsifier (HMDB: HMDB0040745)

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	0.095 g/L	ALOGPS
logP	0.99	ALOGPS
logP	1.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.74 m³·mol⁻¹	ChemAxon
Polarizability	85.08 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	288.516	30932474
DeepCCS	[M+Na]+	262.538	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polypodoside C	[H][C@@]12CC[C@](O)([C@H](C)[C@]3([H])CC[C@@H](C)[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)O3)[C@@]1(C)CC[C@@]1([H])C2=CC(=O)[C@@]2([H])C[C@H](CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3977.1	Standard polar	33892256
Polypodoside C	[H][C@@]12CC[C@](O)([C@H](C)[C@]3([H])CC[C@@H](C)[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)O3)[C@@]1(C)CC[C@@]1([H])C2=CC(=O)[C@@]2([H])C[C@H](CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5479.4	Standard non polar	33892256
Polypodoside C	[H][C@@]12CC[C@](O)([C@H](C)[C@]3([H])CC[C@@H](C)[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)O3)[C@@]1(C)CC[C@@]1([H])C2=CC(=O)[C@@]2([H])C[C@H](CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5912.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypodoside C GC-MS (TBDMS_1_8) - 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 - Polypodoside C 10V, Negative-QTOF	splash10-014i-0200002900-472371fbf1dc5ef245f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside C 20V, Negative-QTOF	splash10-00mk-6900623700-29c8ed53cfa4e88142ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside C 40V, Negative-QTOF	splash10-052f-9500015300-de53a52b7e3430ab9558	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside C 10V, Positive-QTOF	splash10-014i-0100020900-c5e0c4dc300b42a42d1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside C 20V, Positive-QTOF	splash10-03dl-1100591200-487b012fe5b7b373f19d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside C 40V, Positive-QTOF	splash10-052e-3912214000-ec156b17e8eccda92c36	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB020555

KNApSAcK ID

C00056924

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

Not Available

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 Polypodoside C (HMDB0040745)

MOL for HMDB0040745 (Polypodoside C)

3D MOL for HMDB0040745 (Polypodoside C)

3D SDF for HMDB0040745 (Polypodoside C)

3D-SDF for HMDB0040745 (Polypodoside C)

PDB for HMDB0040745 (Polypodoside C)

3D PDB for HMDB0040745 (Polypodoside C)

SMILES for HMDB0040745 (Polypodoside C)

INCHI for HMDB0040745 (Polypodoside C)

Structure for HMDB0040745 (Polypodoside C)

3D Structure for HMDB0040745 (Polypodoside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra