Hmdb loader

Showing metabocard for Trigofoenoside A (HMDB0039483)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:57:44 UTC
Update Date2022-03-07 02:56:13 UTC
HMDB IDHMDB0039483
Secondary Accession Numbers
  • HMDB39483
Metabolite Identification
Common NameTrigofoenoside A
DescriptionTrigofoenoside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Trigofoenoside A.
Structure
Data?1563863384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039483 (Trigofoenoside A)

  Mrv0541 02241208152D          

 63 70  0  0  0  0            999 V2000
    2.2376    2.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8459   -2.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2056   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8994   -3.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8459   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5603    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2739   -0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2739    3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8 13  1  0  0  0  0
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 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039483 (Trigofoenoside A)

HMDB0039483
     RDKit          3D
Trigofoenoside A
137144  0  0  0  0  0  0  0  0999 V2000
    7.9337   -2.2219    2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -1.6730    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.4022    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -0.3766    2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.2860    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -2.5852    1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.9980    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.0905    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.4005   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    1.1383    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    1.2401   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.0758   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.3100   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    1.1133   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    1.2633   -2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    1.0590   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785    0.1199   -1.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1833    0.6593   -2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1404    0.6358   -3.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2622    1.2670   -4.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316    2.4720   -5.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7552    3.2053   -5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2837    1.6618   -3.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4359    2.0499   -3.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6505    0.4428   -2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5659    0.8223   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3437   -0.0807   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043    0.0722   -0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3369   -2.3722    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4475   -2.2528    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0815   -2.3334    2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6005   -1.5755    3.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6123   -1.3529    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -1.9062    0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    0.6787    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225    1.7128    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    1.8906   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378    3.3630   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    1.6278    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.6631    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.1872    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.4766    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.5404    2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.5530    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -1.1289    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -0.5473    3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -1.4804    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5924   -0.6059    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7315   -0.4615   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    0.8515   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9432    1.0643   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8484    0.2605   -2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7151    0.5432   -3.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2597    0.7859   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9467    1.9758   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777    0.0534    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -0.6554    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9581   -0.9479    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4215   -2.1668    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178   -1.5048    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -2.5894    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -3.1022    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -2.4601    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -0.0402    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    0.3786    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493   -0.6689    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    0.6862    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -3.2646    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    0.9950    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -0.4833   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    1.0439   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    2.1794    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.1156   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.8969   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.0014   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.2353   -3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368    2.2817   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    0.5856   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101    2.0262   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087    1.7217   -1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7335    0.5806   -5.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192    3.1257   -4.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0632    2.1277   -5.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0389    3.8690   -4.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8003    2.9051   -3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1080   -0.2921   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2354    1.4048   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2995   -1.1457   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5833   -1.9460   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7761   -2.9054    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3851   -2.7987    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2079   -2.6794    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7746   -1.1873    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5389   -3.8913    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -4.1812    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2321   -2.9260    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2922   -0.4190    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -2.2402    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -0.2811   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    0.6086    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    2.6796    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.4784    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    3.4294   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8373    3.9037   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    2.6575    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    1.2267    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.0320    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -1.2143    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -0.3549    2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    1.4680    3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.5203    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.7081    2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -1.3725    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.2051    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    0.2099    3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.3761    4.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.2594    4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -2.4557   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409   -1.0097   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5829   -1.1320   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9003    2.1445   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -0.8091   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7589    0.5613   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8726    0.4783   -4.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    0.1690   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2688    2.6477   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820    0.7702    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566   -0.6278    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7140   -1.1832    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9250   -2.6899    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
M  END
Download

3D SDF for HMDB0039483 (Trigofoenoside A)

  Mrv0541 02241208152D          

 63 70  0  0  0  0            999 V2000
    2.2376    2.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459   -2.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -1.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -3.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1323   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024    0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1323   -0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
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 48 49  1  0  0  0  0
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 49 55  1  0  0  0  0
 50 51  1  0  0  0  0
 50 60  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 60  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039483

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3

> <INCHI_KEY>
KNZSXKKCTOYLSV-UHFFFAOYSA-N

> <FORMULA>
C45H74O18

> <MOLECULAR_WEIGHT>
903.0583

> <EXACT_MASS>
902.487515564

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
98.6884344495312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.4999950886666654

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.044153158266138

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557688997767045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265

> <JCHEM_POLAR_SURFACE_AREA>
287.13999999999993

> <JCHEM_REFRACTIVITY>
219.47220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039483 (Trigofoenoside A)

HMDB0039483
     RDKit          3D
Trigofoenoside A
137144  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0039483 (Trigofoenoside A)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.177   4.281   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.856   2.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.388   2.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.015   1.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.547   1.044   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.453   2.292   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.977   0.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.977  -0.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.311  -0.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.646  -0.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.646  -2.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.311  -3.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.977  -2.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.645  -3.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.310  -2.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.310  -0.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.645  -0.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.645   1.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.310   2.300   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.024   1.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.183   3.059   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.916   4.714   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.393   3.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.487   2.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.393   0.760   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.856   1.234   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.487  -0.488   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.024  -0.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.173  -0.362   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.705  -0.521   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.331  -1.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.861  -2.089   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.490  -3.496   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.020  -3.657   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.646  -5.064   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.893  -3.013   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.426  -3.175   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.052  -4.581   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.584  -4.743   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.210  -6.149   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.146  -5.829   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.978  -3.090   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.312  -2.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.644  -3.090   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.979  -2.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.314  -3.090   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -14.646  -2.320   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.311   1.530   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.646   2.300   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.646   3.840   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.311   4.609   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.644   4.609   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.312   3.840   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.312   2.300   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.978   1.530   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.978  -0.010   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.312  -0.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.644  -0.010   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.644   1.530   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.978   4.609   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.978   6.149   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -11.979  -0.780   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -13.314  -0.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24   28                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    2   22   24                                                  
CONECT   24   20   23   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26    2   25                                                       
CONECT   27   25   28                                                       
CONECT   28   16   20   27                                                  
CONECT   29    5   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   11   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   62                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   48   50   55                                                  
CONECT   50   49   51   60                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   52   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   49   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   43   56   58                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58                                                            
CONECT   60   50   53   61                                                  
CONECT   61   60                                                            
CONECT   62   45   58   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END
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3D PDB for HMDB0039483 (Trigofoenoside A)

COMPND    HMDB0039483
HETATM    1  C1  UNL     1       7.934  -2.222   2.367  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.430  -1.673   1.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.689  -0.402   1.180  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.468  -0.377   2.014  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.400  -1.286   1.532  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.830  -2.585   1.532  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.061  -0.998   0.175  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.247   0.090   0.348  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.300   0.401  -0.762  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.221   1.138   0.051  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.058   1.240  -0.643  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.447   0.076  -1.516  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.789   0.310  -2.123  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.683   1.113  -1.634  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.000   1.263  -2.342  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.145   1.059  -1.343  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.979   0.120  -1.938  1.00  0.00           O  
HETATM   18  C15 UNL     1      -7.183   0.659  -2.338  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.140   0.636  -3.756  1.00  0.00           O  
HETATM   20  C16 UNL     1      -8.262   1.267  -4.282  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.732   2.472  -5.050  1.00  0.00           C  
HETATM   22  O5  UNL     1      -8.755   3.205  -5.636  1.00  0.00           O  
HETATM   23  C18 UNL     1      -9.284   1.662  -3.265  1.00  0.00           C  
HETATM   24  O6  UNL     1     -10.436   2.050  -3.950  1.00  0.00           O  
HETATM   25  C19 UNL     1      -9.650   0.443  -2.448  1.00  0.00           C  
HETATM   26  O7  UNL     1     -10.566   0.822  -1.486  1.00  0.00           O  
HETATM   27  C20 UNL     1      -8.344  -0.081  -1.824  1.00  0.00           C  
HETATM   28  O8  UNL     1      -8.504   0.072  -0.465  1.00  0.00           O  
HETATM   29  C21 UNL     1      -8.660  -1.157   0.184  1.00  0.00           C  
HETATM   30  O9  UNL     1      -9.954  -1.119   0.726  1.00  0.00           O  
HETATM   31  C22 UNL     1     -10.337  -2.372   1.200  1.00  0.00           C  
HETATM   32  C23 UNL     1     -11.448  -2.253   2.193  1.00  0.00           C  
HETATM   33  C24 UNL     1      -9.172  -3.187   1.669  1.00  0.00           C  
HETATM   34  O10 UNL     1      -8.703  -3.961   0.624  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.082  -2.333   2.280  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.601  -1.576   3.325  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.612  -1.353   1.212  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.486  -1.906   0.607  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.614   0.679   0.002  1.00  0.00           C  
HETATM   40  C28 UNL     1      -3.623   1.713   0.521  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.461   1.891  -0.413  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.438   3.363  -0.843  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.165   1.628   0.306  1.00  0.00           C  
HETATM   44  C32 UNL     1      -1.307   0.663   1.444  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.105  -0.187   1.714  1.00  0.00           C  
HETATM   46  C34 UNL     1       1.224   0.477   1.417  1.00  0.00           C  
HETATM   47  C35 UNL     1       1.438   1.540   2.450  1.00  0.00           C  
HETATM   48  C36 UNL     1       2.225  -0.553   1.297  1.00  0.00           C  
HETATM   49  C37 UNL     1       3.070  -1.129   2.294  1.00  0.00           C  
HETATM   50  C38 UNL     1       3.252  -0.547   3.633  1.00  0.00           C  
HETATM   51  C39 UNL     1       8.684  -1.480   0.190  1.00  0.00           C  
HETATM   52  O13 UNL     1       9.592  -0.606   0.748  1.00  0.00           O  
HETATM   53  C40 UNL     1      10.732  -0.461  -0.029  1.00  0.00           C  
HETATM   54  O14 UNL     1      10.877   0.851  -0.404  1.00  0.00           O  
HETATM   55  C41 UNL     1      11.943   1.064  -1.266  1.00  0.00           C  
HETATM   56  C42 UNL     1      11.848   0.261  -2.546  1.00  0.00           C  
HETATM   57  O15 UNL     1      10.715   0.543  -3.275  1.00  0.00           O  
HETATM   58  C43 UNL     1      13.260   0.786  -0.600  1.00  0.00           C  
HETATM   59  O16 UNL     1      13.947   1.976  -0.372  1.00  0.00           O  
HETATM   60  C44 UNL     1      13.078   0.053   0.714  1.00  0.00           C  
HETATM   61  O17 UNL     1      14.281  -0.655   0.916  1.00  0.00           O  
HETATM   62  C45 UNL     1      11.958  -0.948   0.682  1.00  0.00           C  
HETATM   63  O18 UNL     1      12.422  -2.167   0.137  1.00  0.00           O  
HETATM   64  H1  UNL     1       8.618  -1.505   2.880  1.00  0.00           H  
HETATM   65  H2  UNL     1       7.125  -2.589   3.031  1.00  0.00           H  
HETATM   66  H3  UNL     1       8.568  -3.102   2.127  1.00  0.00           H  
HETATM   67  H4  UNL     1       6.821  -2.460   0.571  1.00  0.00           H  
HETATM   68  H5  UNL     1       6.424  -0.040   0.137  1.00  0.00           H  
HETATM   69  H6  UNL     1       7.441   0.379   1.513  1.00  0.00           H  
HETATM   70  H7  UNL     1       5.749  -0.669   3.048  1.00  0.00           H  
HETATM   71  H8  UNL     1       5.152   0.686   2.104  1.00  0.00           H  
HETATM   72  H9  UNL     1       4.139  -3.265   1.454  1.00  0.00           H  
HETATM   73  H10 UNL     1       3.689   0.995   0.732  1.00  0.00           H  
HETATM   74  H11 UNL     1       1.889  -0.483  -1.263  1.00  0.00           H  
HETATM   75  H12 UNL     1       2.762   1.044  -1.509  1.00  0.00           H  
HETATM   76  H13 UNL     1       1.666   2.179   0.134  1.00  0.00           H  
HETATM   77  H14 UNL     1       0.001   2.116  -1.362  1.00  0.00           H  
HETATM   78  H15 UNL     1      -0.465  -0.897  -1.043  1.00  0.00           H  
HETATM   79  H16 UNL     1       0.265   0.001  -2.387  1.00  0.00           H  
HETATM   80  H17 UNL     1      -2.026  -0.235  -3.039  1.00  0.00           H  
HETATM   81  H18 UNL     1      -4.037   2.282  -2.731  1.00  0.00           H  
HETATM   82  H19 UNL     1      -4.065   0.586  -3.208  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.710   2.026  -1.331  1.00  0.00           H  
HETATM   84  H21 UNL     1      -7.209   1.722  -1.999  1.00  0.00           H  
HETATM   85  H22 UNL     1      -8.734   0.581  -5.009  1.00  0.00           H  
HETATM   86  H23 UNL     1      -7.119   3.126  -4.398  1.00  0.00           H  
HETATM   87  H24 UNL     1      -7.063   2.128  -5.865  1.00  0.00           H  
HETATM   88  H25 UNL     1      -9.039   3.869  -4.933  1.00  0.00           H  
HETATM   89  H26 UNL     1      -8.969   2.522  -2.639  1.00  0.00           H  
HETATM   90  H27 UNL     1     -10.800   2.905  -3.608  1.00  0.00           H  
HETATM   91  H28 UNL     1     -10.108  -0.292  -3.130  1.00  0.00           H  
HETATM   92  H29 UNL     1     -11.235   1.405  -1.928  1.00  0.00           H  
HETATM   93  H30 UNL     1      -8.300  -1.146  -2.139  1.00  0.00           H  
HETATM   94  H31 UNL     1      -8.583  -1.946  -0.594  1.00  0.00           H  
HETATM   95  H32 UNL     1     -10.776  -2.905   0.304  1.00  0.00           H  
HETATM   96  H33 UNL     1     -12.385  -2.799   1.875  1.00  0.00           H  
HETATM   97  H34 UNL     1     -11.208  -2.679   3.195  1.00  0.00           H  
HETATM   98  H35 UNL     1     -11.775  -1.187   2.311  1.00  0.00           H  
HETATM   99  H36 UNL     1      -9.539  -3.891   2.455  1.00  0.00           H  
HETATM  100  H37 UNL     1      -7.753  -4.181   0.668  1.00  0.00           H  
HETATM  101  H38 UNL     1      -7.232  -2.926   2.640  1.00  0.00           H  
HETATM  102  H39 UNL     1      -9.020  -2.139   4.013  1.00  0.00           H  
HETATM  103  H40 UNL     1      -7.292  -0.419   1.719  1.00  0.00           H  
HETATM  104  H41 UNL     1      -5.820  -2.240   1.239  1.00  0.00           H  
HETATM  105  H42 UNL     1      -4.075  -0.281  -0.117  1.00  0.00           H  
HETATM  106  H43 UNL     1      -5.384   0.609   0.781  1.00  0.00           H  
HETATM  107  H44 UNL     1      -4.194   2.680   0.546  1.00  0.00           H  
HETATM  108  H45 UNL     1      -3.400   1.478   1.550  1.00  0.00           H  
HETATM  109  H46 UNL     1      -2.018   3.429  -1.869  1.00  0.00           H  
HETATM  110  H47 UNL     1      -3.474   3.776  -0.904  1.00  0.00           H  
HETATM  111  H48 UNL     1      -1.837   3.904  -0.084  1.00  0.00           H  
HETATM  112  H49 UNL     1      -0.857   2.657   0.712  1.00  0.00           H  
HETATM  113  H50 UNL     1      -1.624   1.227   2.373  1.00  0.00           H  
HETATM  114  H51 UNL     1      -2.135  -0.032   1.214  1.00  0.00           H  
HETATM  115  H52 UNL     1      -0.157  -1.214   1.301  1.00  0.00           H  
HETATM  116  H53 UNL     1      -0.091  -0.355   2.834  1.00  0.00           H  
HETATM  117  H54 UNL     1       0.784   1.468   3.341  1.00  0.00           H  
HETATM  118  H55 UNL     1       1.149   2.520   1.988  1.00  0.00           H  
HETATM  119  H56 UNL     1       2.517   1.708   2.704  1.00  0.00           H  
HETATM  120  H57 UNL     1       1.781  -1.373   0.644  1.00  0.00           H  
HETATM  121  H58 UNL     1       2.737  -2.205   2.469  1.00  0.00           H  
HETATM  122  H59 UNL     1       4.047   0.210   3.745  1.00  0.00           H  
HETATM  123  H60 UNL     1       3.584  -1.376   4.334  1.00  0.00           H  
HETATM  124  H61 UNL     1       2.273  -0.259   4.041  1.00  0.00           H  
HETATM  125  H62 UNL     1       9.119  -2.456  -0.085  1.00  0.00           H  
HETATM  126  H63 UNL     1       8.341  -1.010  -0.775  1.00  0.00           H  
HETATM  127  H64 UNL     1      10.583  -1.132  -0.922  1.00  0.00           H  
HETATM  128  H65 UNL     1      11.900   2.145  -1.568  1.00  0.00           H  
HETATM  129  H66 UNL     1      12.010  -0.809  -2.327  1.00  0.00           H  
HETATM  130  H67 UNL     1      12.759   0.561  -3.149  1.00  0.00           H  
HETATM  131  H68 UNL     1      10.873   0.478  -4.245  1.00  0.00           H  
HETATM  132  H69 UNL     1      13.898   0.169  -1.283  1.00  0.00           H  
HETATM  133  H70 UNL     1      13.269   2.648  -0.103  1.00  0.00           H  
HETATM  134  H71 UNL     1      12.982   0.770   1.554  1.00  0.00           H  
HETATM  135  H72 UNL     1      14.557  -0.628   1.857  1.00  0.00           H  
HETATM  136  H73 UNL     1      11.714  -1.183   1.749  1.00  0.00           H  
HETATM  137  H74 UNL     1      12.925  -2.690   0.813  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   51   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6    7   49
CONECT    6   72
CONECT    7    8
CONECT    8    9   48   73
CONECT    9   10   74   75
CONECT   10   11   46   76
CONECT   11   12   43   77
CONECT   12   13   78   79
CONECT   13   14   14   80
CONECT   14   15   41
CONECT   15   16   81   82
CONECT   16   17   39   83
CONECT   17   18
CONECT   18   19   27   84
CONECT   19   20
CONECT   20   21   23   85
CONECT   21   22   86   87
CONECT   22   88
CONECT   23   24   25   89
CONECT   24   90
CONECT   25   26   27   91
CONECT   26   92
CONECT   27   28   93
CONECT   28   29
CONECT   29   30   37   94
CONECT   30   31
CONECT   31   32   33   95
CONECT   32   96   97   98
CONECT   33   34   35   99
CONECT   34  100
CONECT   35   36   37  101
CONECT   36  102
CONECT   37   38  103
CONECT   38  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42   43
CONECT   42  109  110  111
CONECT   43   44  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47   48
CONECT   47  117  118  119
CONECT   48   49  120
CONECT   49   50  121
CONECT   50  122  123  124
CONECT   51   52  125  126
CONECT   52   53
CONECT   53   54   62  127
CONECT   54   55
CONECT   55   56   58  128
CONECT   56   57  129  130
CONECT   57  131
CONECT   58   59   60  132
CONECT   59  133
CONECT   60   61   62  134
CONECT   61  135
CONECT   62   63  136
CONECT   63  137
END
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SMILES for HMDB0039483 (Trigofoenoside A)

CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039483 (Trigofoenoside A)

InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H74O18
Average Molecular Weight903.0583
Monoisotopic Molecular Weight902.487515564
IUPAC Name2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number99705-66-5
SMILES
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3
InChI KeyKNZSXKKCTOYLSV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • Terpene glycoside
  • Delta-5-steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Point219 - 221 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB019087
KNApSAcK IDC00058298
Chemspider ID8616203
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73198950
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.