Hmdb loader

Showing metabocard for Polypodoside A (HMDB0034053)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:49:51 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034053
Secondary Accession Numbers
  • HMDB34053
Metabolite Identification
Common NamePolypodoside A
DescriptionPolypodoside 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
Data?1563862502
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034053 (Polypodoside A)


  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
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   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5401    6.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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
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   -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
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   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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  9  8  1  0  0  0  0
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 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  1  1  0  0  0  0
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 20  3  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0034053 (Polypodoside A)

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
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    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
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   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
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    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
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   -2.2604    0.3254   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8656   -0.0406    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    3.9679    0.4000    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8270   -1.1311    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.5255    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    2.3212   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    2.2735    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    2.4051   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.1047    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    0.1695   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    1.6834   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    1.0781    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    0.6908   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.9747    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -0.2923    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -1.6902    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0781   -1.7100    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6589   -1.5965    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6748    0.9816   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4459   -0.2250   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5552    0.0254   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9293    1.4129   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5268    0.4481    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60132  1  0
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 62134  1  0
M  END
Download

3D SDF for HMDB0034053 (Polypodoside A)


  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
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    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
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    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
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    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    8.5401    6.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    7.4120    6.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4468    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 21  4  1  0  0  0  0
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 22 15  1  0  0  0  0
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 26 12  1  0  0  0  0
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 27 15  1  0  0  0  0
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 40 18  1  0  0  0  0
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 44  5  1  0  0  0  0
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 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

$$$$
Download

3D-SDF for HMDB0034053 (Polypodoside A)

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
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M  END
Download

PDB for HMDB0034053 (Polypodoside A)

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
Download

3D PDB for HMDB0034053 (Polypodoside A)

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
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SMILES for HMDB0034053 (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
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INCHI for HMDB0034053 (Polypodoside A)

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
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Synonyms
ValueSource
26-O-Rhamnopyranosylpolypodogen-3-O-rhamnopyranosyl-(1--2)-glucopyranosideHMDB
Polypodoside aMeSH
Chemical FormulaC45H72O17
Average Molecular Weight885.043
Monoisotopic Molecular Weight884.476950878
IUPAC Name5-{[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 Name5-{[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
CAS Registry Number119784-25-7
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 KeyOFFJUHSISSNBNT-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point198 - 200 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP0.26ALOGPS
logP1.35ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area263.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity216.43 m³·mol⁻¹ChemAxon
Polarizability95.95 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-316.97930932474
DeepCCS[M+Na]+290.89230932474
AllCCS[M+H]+283.032859911
AllCCS[M+H-H2O]+283.332859911
AllCCS[M+NH4]+282.732859911
AllCCS[M+Na]+282.632859911
AllCCS[M-H]-257.132859911
AllCCS[M+Na-2H]-263.232859911
AllCCS[M+HCOO]-270.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.3 minutes32390414
Predicted by Siyang on May 30, 202214.9787 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.56 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid169.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3670.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid140.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid205.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid483.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid700.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)247.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1113.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid663.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1694.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid468.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate236.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA273.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Polypodoside ACC(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)O14505.0Standard polar33892256
Polypodoside ACC(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)O15498.9Standard non polar33892256
Polypodoside ACC(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)O16522.0Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 10V, Positive-QTOFsplash10-00tr-0200491840-628acae8e69c059db5652015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 20V, Positive-QTOFsplash10-004i-0202590300-53650f7a7ecd1d5accdd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 40V, Positive-QTOFsplash10-004l-0402970110-70db854a1ad86b2aa24c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 10V, Negative-QTOFsplash10-07yr-2300144960-f54ddd01c2b1f393ebc02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 20V, Negative-QTOFsplash10-0401-1900260510-5de793aa025b61e5700c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 40V, Negative-QTOFsplash10-072a-9810251100-8d3c619f1e7dd040028d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 10V, Positive-QTOFsplash10-0079-0100000940-bd1cc2425cb4e9e580282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 20V, Positive-QTOFsplash10-009m-0202282920-ba99cceb78c44cf934a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 40V, Positive-QTOFsplash10-0ktu-6920034540-fa3efb338355b03d816e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 10V, Negative-QTOFsplash10-001i-0000000390-004a51e18d18cae8bf092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 20V, Negative-QTOFsplash10-0540-4700000590-095e0e598e78556b0ecb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypodoside A 40V, Negative-QTOFsplash10-000f-9100052710-fea7ec8cde09b6abf7392021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012299
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14236585
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.