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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:49:51 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034053

Secondary Accession Numbers

HMDB34053

Metabolite Identification

Common Name

Polypodoside A

Description

Polypodoside A 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. Based on a literature review a small amount of articles have been published on Polypodoside A.

Structure

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


  Mrv0541 05061307322D          

 62 69  0  0  0  0            999 V2000
    4.7648    5.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    6.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    6.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682    5.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    6.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    6.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    5.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  8  1  0  0  0  0
 24 19  1  0  0  0  0
 25  9  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 18  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44  5  1  0  0  0  0
 44 14  1  0  0  0  0
 44 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45  6  1  0  0  0  0
 45 13  1  0  0  0  0
 45 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 17  1  0  0  0  0
 47 28  2  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 36  1  0  0  0  0
 54 37  1  0  0  0  0
 55 38  1  0  0  0  0
 56 20  1  0  0  0  0
 56 41  1  0  0  0  0
 57 21  1  0  0  0  0
 57 42  1  0  0  0  0
 58 22  1  0  0  0  0
 58 43  1  0  0  0  0
 59 29  1  0  0  0  0
 59 40  1  0  0  0  0
 60 30  1  0  0  0  0
 60 43  1  0  0  0  0
 61 39  1  0  0  0  0
 61 41  1  0  0  0  0
 62 40  1  0  0  0  0
 62 42  1  0  0  0  0
M  END

HMDB0034053
     RDKit          3D
Polypodoside A
134141  0  0  0  0  0  0  0  0999 V2000
   -8.8114   -0.6809   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863   -1.3607   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -1.3571   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.1316   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -0.2013   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.5005    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -1.3835    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -1.8086   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -3.2143    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -3.2615    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -1.9736   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.4911   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -2.2070   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -1.7028   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -2.3651   -1.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.2159   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.2888   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    0.6708   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    0.3444   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    1.4691   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    1.7586   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    3.1190   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    3.6303   -2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    4.9712   -2.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951    3.5280    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    3.3920    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596    2.8708    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    3.0345    2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189    1.4187    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.7061    0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192   -0.4299    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968   -1.5911    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066   -1.5137   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -2.8223   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9491   -1.2763   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360   -2.4146    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1678   -0.1904    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4605   -0.1753    1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137   -0.4684    1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -1.7072    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.0446    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.0869    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    0.4034   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    1.8927   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.0700   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    0.6246   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    0.3254   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.0492    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -1.2336    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656   -0.0406    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.8460   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0464   -0.0592   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9910   -0.6108    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1931   -0.7160    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5065    0.5217   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7008    0.3941   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8454    1.5549    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0013    1.1768    1.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    1.6724    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9627    2.4478    2.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2451    0.2864    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3415   -0.2285    2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5345   -1.0491   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7703    0.4035   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7857   -1.1472   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1031   -2.4504   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -2.2979   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -1.2033   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    0.0649   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.7249   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039    0.6542    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883   -2.2999    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1587   -1.1098    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -2.3629    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.5662    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.8950   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -3.4449    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -3.9453   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -3.4924    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -4.1270   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -2.0613   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -3.2326   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.0320   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.1550   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.5145   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.7700   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001    2.3576    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461    3.6236   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    3.4878   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    2.9893   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872    5.4479   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    4.6357    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1641    4.2327    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984    3.3699    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8038    2.1790    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    0.9502    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026   -0.5676    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180   -0.7139   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2103   -3.5196   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62134  1  0
M  END


  Mrv0541 05061307322D          

 62 69  0  0  0  0            999 V2000
    4.7648    5.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 18  1  1  0  0  0  0
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 44  5  1  0  0  0  0
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 56 20  1  0  0  0  0
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 61 39  1  0  0  0  0
 61 41  1  0  0  0  0
 62 40  1  0  0  0  0
 62 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034053

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(OC2OC(C)C(O)C(O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h16,18-22,24-27,29-43,46,48-55H,7-15,17H2,1-6H3

> <INCHI_KEY>
OFFJUHSISSNBNT-UHFFFAOYSA-N

> <FORMULA>
C45H72O17

> <MOLECULAR_WEIGHT>
885.043

> <EXACT_MASS>
884.476950878

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.95176425839425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyl-14-(1-{5-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.3463358439999995

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.326073873398443

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.856122845726066

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
216.43220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyl-14-(1-{5-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034053
     RDKit          3D
Polypodoside A
134141  0  0  0  0  0  0  0  0999 V2000
   -8.8114   -0.6809   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863   -1.3607   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -1.3571   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.1316   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -0.2013   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.5005    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -1.3835    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -1.8086   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -3.2143    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -3.2615    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -1.9736   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.4911   -0.6693 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       8.894  11.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.414   3.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.529   8.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.110   6.967   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.223   5.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.303   7.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.475   9.609   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.215   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.421   2.631   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.577   8.767   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.944   1.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.522   9.983   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.952   0.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.942  11.409   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.436   0.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.416  11.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.873   3.444   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.000   9.399   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.913   1.725   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.471  10.404   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.212   8.060   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.460   0.911   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.047   9.772   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.336   7.247   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.475  -1.443   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.887  12.625   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.382   4.350   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.836  13.046   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.905   2.902   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.051   8.978   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.580   7.972   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.834   5.164   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.945  10.615   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   10   18                                                       
CONECT    8    9   24                                                       
CONECT    9    8   25                                                       
CONECT   10    7   29                                                       
CONECT   11   13   22                                                       
CONECT   12   14   26                                                       
CONECT   13   11   45                                                       
CONECT   14   12   44                                                       
CONECT   15   22   27                                                       
CONECT   16   23   28                                                       
CONECT   17   30   46                                                       
CONECT   18    1    7   40                                                  
CONECT   19    2   24   29                                                  
CONECT   20    3   31   56                                                  
CONECT   21    4   32   57                                                  
CONECT   22   11   15   58                                                  
CONECT   23   16   25   26                                                  
CONECT   24    8   19   44                                                  
CONECT   25    9   23   44                                                  
CONECT   26   12   23   45                                                  
CONECT   27   15   28   45                                                  
CONECT   28   16   27   47                                                  
CONECT   29   10   19   59                                                  
CONECT   30   17   33   60                                                  
CONECT   31   20   34   48                                                  
CONECT   32   21   35   49                                                  
CONECT   33   30   36   50                                                  
CONECT   34   31   37   51                                                  
CONECT   35   32   38   52                                                  
CONECT   36   33   39   53                                                  
CONECT   37   34   41   54                                                  
CONECT   38   35   42   55                                                  
CONECT   39   36   43   61                                                  
CONECT   40   18   59   62                                                  
CONECT   41   37   56   61                                                  
CONECT   42   38   57   62                                                  
CONECT   43   39   58   60                                                  
CONECT   44    5   14   24   25                                             
CONECT   45    6   13   26   27                                             
CONECT   46   17                                                            
CONECT   47   28                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   20   41                                                       
CONECT   57   21   42                                                       
CONECT   58   22   43                                                       
CONECT   59   29   40                                                       
CONECT   60   30   43                                                       
CONECT   61   39   41                                                       
CONECT   62   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

COMPND    HMDB0034053
HETATM    1  C1  UNL     1      -8.811  -0.681  -2.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.786  -1.361  -1.485  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.427  -1.357  -2.126  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.677  -0.132  -1.630  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.599  -0.201  -0.144  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.979  -1.501   0.350  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.067  -1.384   1.868  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.664  -1.809  -0.171  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.214  -3.214   0.330  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.718  -3.261   0.132  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.458  -1.974  -0.551  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.106  -1.491  -0.669  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.870  -2.207  -1.112  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.243  -1.703  -1.237  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.278  -2.365  -1.184  1.00  0.00           O  
HETATM   16  C15 UNL     1       2.329  -0.216  -1.452  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.721   0.289  -1.484  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.329   0.671  -0.176  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.711   0.344  -0.158  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.443   1.469  -0.019  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.267   1.759  -1.117  1.00  0.00           O  
HETATM   22  C19 UNL     1       7.558   3.119  -1.038  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.238   3.630  -2.281  1.00  0.00           C  
HETATM   24  O4  UNL     1       8.527   4.971  -2.210  1.00  0.00           O  
HETATM   25  C21 UNL     1       8.295   3.528   0.186  1.00  0.00           C  
HETATM   26  O5  UNL     1       9.673   3.392   0.043  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.760   2.871   1.427  1.00  0.00           C  
HETATM   28  O6  UNL     1       8.595   3.035   2.513  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.419   1.419   1.167  1.00  0.00           C  
HETATM   30  O7  UNL     1       8.549   0.706   0.699  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.819  -0.430   1.414  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.697  -1.591   0.629  1.00  0.00           O  
HETATM   33  C25 UNL     1       9.507  -1.514  -0.502  1.00  0.00           C  
HETATM   34  C26 UNL     1       9.379  -2.822  -1.250  1.00  0.00           C  
HETATM   35  C27 UNL     1      10.949  -1.276  -0.203  1.00  0.00           C  
HETATM   36  O9  UNL     1      11.636  -2.415   0.193  1.00  0.00           O  
HETATM   37  C28 UNL     1      11.168  -0.190   0.807  1.00  0.00           C  
HETATM   38  O10 UNL     1      12.460  -0.175   1.272  1.00  0.00           O  
HETATM   39  C29 UNL     1      10.214  -0.468   1.979  1.00  0.00           C  
HETATM   40  O11 UNL     1      10.447  -1.707   2.534  1.00  0.00           O  
HETATM   41  C30 UNL     1       3.662  -0.045   0.945  1.00  0.00           C  
HETATM   42  C31 UNL     1       2.200  -0.087   0.947  1.00  0.00           C  
HETATM   43  C32 UNL     1       1.519   0.403  -0.355  1.00  0.00           C  
HETATM   44  C33 UNL     1       1.573   1.893  -0.284  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.125  -0.070  -0.267  1.00  0.00           C  
HETATM   46  C35 UNL     1      -0.946   0.625  -1.032  1.00  0.00           C  
HETATM   47  C36 UNL     1      -2.260   0.325  -0.273  1.00  0.00           C  
HETATM   48  C37 UNL     1      -2.426  -1.049   0.218  1.00  0.00           C  
HETATM   49  C38 UNL     1      -2.026  -1.234   1.666  1.00  0.00           C  
HETATM   50  O12 UNL     1      -6.866  -0.041   0.353  1.00  0.00           O  
HETATM   51  C39 UNL     1      -7.859  -0.846  -0.099  1.00  0.00           C  
HETATM   52  O13 UNL     1      -9.046  -0.059  -0.011  1.00  0.00           O  
HETATM   53  C40 UNL     1      -9.991  -0.611   0.813  1.00  0.00           C  
HETATM   54  O14 UNL     1     -11.193  -0.716   0.128  1.00  0.00           O  
HETATM   55  C41 UNL     1     -11.507   0.522  -0.414  1.00  0.00           C  
HETATM   56  C42 UNL     1     -12.701   0.394  -1.336  1.00  0.00           C  
HETATM   57  C43 UNL     1     -11.845   1.555   0.656  1.00  0.00           C  
HETATM   58  O15 UNL     1     -13.001   1.177   1.299  1.00  0.00           O  
HETATM   59  C44 UNL     1     -10.647   1.672   1.578  1.00  0.00           C  
HETATM   60  O16 UNL     1     -10.963   2.448   2.667  1.00  0.00           O  
HETATM   61  C45 UNL     1     -10.245   0.286   2.025  1.00  0.00           C  
HETATM   62  O17 UNL     1     -11.342  -0.229   2.743  1.00  0.00           O  
HETATM   63  H1  UNL     1      -8.535  -1.049  -3.429  1.00  0.00           H  
HETATM   64  H2  UNL     1      -8.770   0.403  -2.322  1.00  0.00           H  
HETATM   65  H3  UNL     1      -9.786  -1.147  -2.185  1.00  0.00           H  
HETATM   66  H4  UNL     1      -8.103  -2.450  -1.500  1.00  0.00           H  
HETATM   67  H5  UNL     1      -5.901  -2.298  -1.990  1.00  0.00           H  
HETATM   68  H6  UNL     1      -6.572  -1.203  -3.219  1.00  0.00           H  
HETATM   69  H7  UNL     1      -4.790   0.065  -2.199  1.00  0.00           H  
HETATM   70  H8  UNL     1      -6.386   0.725  -1.853  1.00  0.00           H  
HETATM   71  H9  UNL     1      -5.004   0.654   0.249  1.00  0.00           H  
HETATM   72  H10 UNL     1      -5.688  -2.300   0.070  1.00  0.00           H  
HETATM   73  H11 UNL     1      -6.159  -1.110   2.075  1.00  0.00           H  
HETATM   74  H12 UNL     1      -4.969  -2.363   2.356  1.00  0.00           H  
HETATM   75  H13 UNL     1      -4.520  -0.566   2.303  1.00  0.00           H  
HETATM   76  H14 UNL     1      -3.664  -1.895  -1.273  1.00  0.00           H  
HETATM   77  H15 UNL     1      -3.581  -3.445   1.323  1.00  0.00           H  
HETATM   78  H16 UNL     1      -3.733  -3.945  -0.354  1.00  0.00           H  
HETATM   79  H17 UNL     1      -1.145  -3.492   1.025  1.00  0.00           H  
HETATM   80  H18 UNL     1      -1.527  -4.127  -0.582  1.00  0.00           H  
HETATM   81  H19 UNL     1      -1.971  -2.061  -1.562  1.00  0.00           H  
HETATM   82  H20 UNL     1       0.700  -3.233  -1.409  1.00  0.00           H  
HETATM   83  H21 UNL     1       1.784   0.032  -2.412  1.00  0.00           H  
HETATM   84  H22 UNL     1       3.813   1.155  -2.192  1.00  0.00           H  
HETATM   85  H23 UNL     1       4.355  -0.515  -1.942  1.00  0.00           H  
HETATM   86  H24 UNL     1       4.285   1.770  -0.089  1.00  0.00           H  
HETATM   87  H25 UNL     1       5.800   2.358   0.090  1.00  0.00           H  
HETATM   88  H26 UNL     1       6.546   3.624  -1.001  1.00  0.00           H  
HETATM   89  H27 UNL     1       7.567   3.488  -3.180  1.00  0.00           H  
HETATM   90  H28 UNL     1       9.133   2.989  -2.491  1.00  0.00           H  
HETATM   91  H29 UNL     1       7.987   5.448  -1.555  1.00  0.00           H  
HETATM   92  H30 UNL     1       8.111   4.636   0.320  1.00  0.00           H  
HETATM   93  H31 UNL     1      10.164   4.233   0.119  1.00  0.00           H  
HETATM   94  H32 UNL     1       6.798   3.370   1.681  1.00  0.00           H  
HETATM   95  H33 UNL     1       8.804   2.179   2.968  1.00  0.00           H  
HETATM   96  H34 UNL     1       6.947   0.950   2.026  1.00  0.00           H  
HETATM   97  H35 UNL     1       8.103  -0.568   2.243  1.00  0.00           H  
HETATM   98  H36 UNL     1       9.118  -0.714  -1.168  1.00  0.00           H  
HETATM   99  H37 UNL     1      10.210  -3.520  -1.062  1.00  0.00           H  
HETATM  100  H38 UNL     1       8.425  -3.341  -1.018  1.00  0.00           H  
HETATM  101  H39 UNL     1       9.369  -2.642  -2.366  1.00  0.00           H  
HETATM  102  H40 UNL     1      11.425  -0.909  -1.160  1.00  0.00           H  
HETATM  103  H41 UNL     1      12.583  -2.300  -0.112  1.00  0.00           H  
HETATM  104  H42 UNL     1      10.887   0.809   0.407  1.00  0.00           H  
HETATM  105  H43 UNL     1      12.996   0.401   0.651  1.00  0.00           H  
HETATM  106  H44 UNL     1      10.417   0.299   2.729  1.00  0.00           H  
HETATM  107  H45 UNL     1      11.413  -1.920   2.502  1.00  0.00           H  
HETATM  108  H46 UNL     1       3.968   0.400   1.955  1.00  0.00           H  
HETATM  109  H47 UNL     1       4.161  -1.060   1.011  1.00  0.00           H  
HETATM  110  H48 UNL     1       1.827  -1.131   1.155  1.00  0.00           H  
HETATM  111  H49 UNL     1       1.749   0.525   1.778  1.00  0.00           H  
HETATM  112  H50 UNL     1       2.058   2.321  -1.204  1.00  0.00           H  
HETATM  113  H51 UNL     1       2.120   2.274   0.637  1.00  0.00           H  
HETATM  114  H52 UNL     1       0.596   2.405  -0.192  1.00  0.00           H  
HETATM  115  H53 UNL     1      -0.147   0.105   0.830  1.00  0.00           H  
HETATM  116  H54 UNL     1      -1.078   0.170  -2.065  1.00  0.00           H  
HETATM  117  H55 UNL     1      -0.875   1.683  -1.195  1.00  0.00           H  
HETATM  118  H56 UNL     1      -2.153   1.078   0.589  1.00  0.00           H  
HETATM  119  H57 UNL     1      -3.044   0.691  -0.956  1.00  0.00           H  
HETATM  120  H58 UNL     1      -2.694  -1.975   2.126  1.00  0.00           H  
HETATM  121  H59 UNL     1      -2.017  -0.292   2.248  1.00  0.00           H  
HETATM  122  H60 UNL     1      -1.008  -1.690   1.796  1.00  0.00           H  
HETATM  123  H61 UNL     1      -8.078  -1.710   0.579  1.00  0.00           H  
HETATM  124  H62 UNL     1      -9.659  -1.596   1.242  1.00  0.00           H  
HETATM  125  H63 UNL     1     -10.675   0.982  -0.994  1.00  0.00           H  
HETATM  126  H64 UNL     1     -12.446  -0.225  -2.217  1.00  0.00           H  
HETATM  127  H65 UNL     1     -13.555   0.025  -0.770  1.00  0.00           H  
HETATM  128  H66 UNL     1     -12.929   1.413  -1.755  1.00  0.00           H  
HETATM  129  H67 UNL     1     -11.925   2.532   0.134  1.00  0.00           H  
HETATM  130  H68 UNL     1     -13.125   0.211   1.294  1.00  0.00           H  
HETATM  131  H69 UNL     1      -9.835   2.125   0.968  1.00  0.00           H  
HETATM  132  H70 UNL     1     -11.041   3.409   2.456  1.00  0.00           H  
HETATM  133  H71 UNL     1      -9.394   0.337   2.713  1.00  0.00           H  
HETATM  134  H72 UNL     1     -11.527   0.448   3.464  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   51   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   50   71
CONECT    6    7    8   72
CONECT    7   73   74   75
CONECT    8    9   48   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   48   81
CONECT   12   13   13   45
CONECT   13   14   82
CONECT   14   15   15   16
CONECT   16   17   43   83
CONECT   17   18   84   85
CONECT   18   19   41   86
CONECT   19   20
CONECT   20   21   29   87
CONECT   21   22
CONECT   22   23   25   88
CONECT   23   24   89   90
CONECT   24   91
CONECT   25   26   27   92
CONECT   26   93
CONECT   27   28   29   94
CONECT   28   95
CONECT   29   30   96
CONECT   30   31
CONECT   31   32   39   97
CONECT   32   33
CONECT   33   34   35   98
CONECT   34   99  100  101
CONECT   35   36   37  102
CONECT   36  103
CONECT   37   38   39  104
CONECT   38  105
CONECT   39   40  106
CONECT   40  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44   45
CONECT   44  112  113  114
CONECT   45   46  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49
CONECT   49  120  121  122
CONECT   50   51
CONECT   51   52  123
CONECT   52   53
CONECT   53   54   61  124
CONECT   54   55
CONECT   55   56   57  125
CONECT   56  126  127  128
CONECT   57   58   59  129
CONECT   58  130
CONECT   59   60   61  131
CONECT   60  132
CONECT   61   62  133
CONECT   62  134
END

HMDB0034053
     RDKit          3D
Polypodoside A
134141  0  0  0  0  0  0  0  0999 V2000
   -8.8114   -0.6809   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863   -1.3607   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -1.3571   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.1316   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -0.2013   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.5005    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -1.3835    1.8675 C   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

Value	Source
26-O-Rhamnopyranosylpolypodogen-3-O-rhamnopyranosyl-(1--2)-glucopyranoside	HMDB
Polypodoside a	MeSH

Chemical Formula

C₄₅H₇₂O₁₇

Average Molecular Weight

885.043

Monoisotopic Molecular Weight

884.476950878

IUPAC Name

5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyl-14-(1-{5-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

CAS Registry Number

119784-25-7

SMILES

CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(OC2OC(C)C(O)C(O)C2O)O1

InChI Identifier

InChI=1S/C45H72O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h16,18-22,24-27,29-43,46,48-55H,7-15,17H2,1-6H3

InChI Key

OFFJUHSISSNBNT-UHFFFAOYSA-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
Oxosteroid
Delta-7-steroid
Terpene glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034053)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034053)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034053)

Source

Endogenous

Endogenous (HMDB: HMDB0034053)

Animal

Animal (HMDB: HMDB0034053)

Exogenous

Food

Food (HMDB: HMDB0034053)

Exogenous (HMDB: HMDB0034053)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034053)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034053)

Lipid metabolism pathway (HMDB: HMDB0034053)

Cellular process

Cell signaling (HMDB: HMDB0034053)

Biochemical process

Lipid transport (HMDB: HMDB0034053)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034053)

Molecular messenger

Signaling molecule (HMDB: HMDB0034053)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034053)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 - 200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	0.26	ALOGPS
logP	1.35	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	216.43 m³·mol⁻¹	ChemAxon
Polarizability	95.95 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	316.979	30932474
DeepCCS	[M+Na]+	290.892	30932474
AllCCS	[M+H]+	283.0	32859911
AllCCS	[M+H-H2O]+	283.3	32859911
AllCCS	[M+NH4]+	282.7	32859911
AllCCS	[M+Na]+	282.6	32859911
AllCCS	[M-H]-	257.1	32859911
AllCCS	[M+Na-2H]-	263.2	32859911
AllCCS	[M+HCOO]-	270.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polypodoside A	CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(OC2OC(C)C(O)C(O)C2O)O1	4505.0	Standard polar	33892256
Polypodoside A	CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(OC2OC(C)C(O)C(O)C2O)O1	5498.9	Standard non polar	33892256
Polypodoside A	CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(OC2OC(C)C(O)C(O)C2O)O1	6522.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 10V, Positive-QTOF	splash10-00tr-0200491840-628acae8e69c059db565	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 20V, Positive-QTOF	splash10-004i-0202590300-53650f7a7ecd1d5accdd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 40V, Positive-QTOF	splash10-004l-0402970110-70db854a1ad86b2aa24c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 10V, Negative-QTOF	splash10-07yr-2300144960-f54ddd01c2b1f393ebc0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 20V, Negative-QTOF	splash10-0401-1900260510-5de793aa025b61e5700c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 40V, Negative-QTOF	splash10-072a-9810251100-8d3c619f1e7dd040028d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 10V, Positive-QTOF	splash10-0079-0100000940-bd1cc2425cb4e9e58028	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 20V, Positive-QTOF	splash10-009m-0202282920-ba99cceb78c44cf934a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 40V, Positive-QTOF	splash10-0ktu-6920034540-fa3efb338355b03d816e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 10V, Negative-QTOF	splash10-001i-0000000390-004a51e18d18cae8bf09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 20V, Negative-QTOF	splash10-0540-4700000590-095e0e598e78556b0ecb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodoside A 40V, Negative-QTOF	splash10-000f-9100052710-fea7ec8cde09b6abf739	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

FDB012299

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

14236585

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 A (HMDB0034053)

MOL for HMDB0034053 (Polypodoside A)

3D MOL for HMDB0034053 (Polypodoside A)

3D SDF for HMDB0034053 (Polypodoside A)

3D-SDF for HMDB0034053 (Polypodoside A)

PDB for HMDB0034053 (Polypodoside A)

3D PDB for HMDB0034053 (Polypodoside A)

SMILES for HMDB0034053 (Polypodoside A)

INCHI for HMDB0034053 (Polypodoside A)

Structure for HMDB0034053 (Polypodoside A)

3D Structure for HMDB0034053 (Polypodoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra