Hmdb loader

Showing metabocard for Tuberoside K (HMDB0039395)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:50:04 UTC
Update Date2022-03-07 02:56:11 UTC
HMDB IDHMDB0039395
Secondary Accession Numbers
  • HMDB39395
Metabolite Identification
Common NameTuberoside K
DescriptionTuberoside K 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 Tuberoside K.
Structure
Data?1563863367
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039395 (Tuberoside K)


  Mrv0541 02241219332D          

 63 71  0  0  0  0            999 V2000
   -1.1321    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    2.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    3.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9948    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3599    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    4.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 59 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039395 (Tuberoside K)

HMDB0039395
     RDKit          3D
Tuberoside K
137145  0  0  0  0  0  0  0  0999 V2000
   -7.4286    4.1836    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6880    3.5725   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3689    2.3461   -0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698    1.3757    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9971    1.5796    1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823    0.7020    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    0.1391    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1743   -0.4820    3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174    0.3256    3.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -0.6885    1.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.0166    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -0.5898    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.0311    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -0.9922    2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -1.1996    2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.2273    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.4983    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -1.1880    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0952    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    1.1495    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    0.9693    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -0.2022   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.3270   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.4101   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   -2.4213    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -2.2360   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9254   -1.5243    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383   -1.8997   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1427    1.1727    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4348   -0.4885   -1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2862   -2.1176   -4.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9185    1.5274    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    2.5122    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5192    0.9247    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9042    2.8509    2.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7952    3.6435    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0554    3.7199    0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    3.9399   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752    3.8348    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108    5.2854    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610    4.2927   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0355    0.4260   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -0.1420    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    1.0222    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287   -1.4432    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.7460    3.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569   -0.2395    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    0.9224    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.8042    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9962   -3.2434    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.8859   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.3198    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    1.1732   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.0753    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.8714   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091    0.8358    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    1.1301   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0947   -0.4556   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -1.8961   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -3.3973    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.1274    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930   -2.5664   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2824   -2.6322   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8169   -2.3637    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5420   -0.0059   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9957   -0.9258   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926   -0.1367    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148    2.0027   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164    2.3115    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1873    2.3129    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923    1.0717    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    0.3522    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435    0.5058   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0483   -1.6284   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    0.0166   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341   -1.2873   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847   -0.5276    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.7322    3.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.5595    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.0960    3.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    1.9083    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    1.8237    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    0.2091   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.5795   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    1.0679   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    0.1311   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -2.3751   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -4.0325   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -4.7688   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -4.7247   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -3.9179   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0564   -3.6204   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2563   -1.7495   -4.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -3.0232   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    0.1849   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8911   -0.1237   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902    1.9351   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    3.3106    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126    0.4160    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3305    1.3672   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7882    2.4216    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    3.7684    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7403    4.5990    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9850    4.2700   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63137  1  0
M  END
Download

3D SDF for HMDB0039395 (Tuberoside K)


  Mrv0541 02241219332D          

 63 71  0  0  0  0            999 V2000
   -1.1321    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    2.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    3.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    4.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348    4.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347   -0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -1.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -2.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5348   -3.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -5.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -4.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -3.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -3.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -3.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 23 33  1  0  0  0  0
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 48 52  1  0  0  0  0
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 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
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 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039395

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3

> <INCHI_KEY>
VFFZTNVCORWDDD-UHFFFAOYSA-N

> <FORMULA>
C45H74O18

> <MOLECULAR_WEIGHT>
903.0583

> <EXACT_MASS>
902.487515564

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
98.38632405673935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.3558275649999991

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.368966712896913

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.882395748061915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159232120574881

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
216.75980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039395 (Tuberoside K)

HMDB0039395
     RDKit          3D
Tuberoside K
137145  0  0  0  0  0  0  0  0999 V2000
   -7.4286    4.1836    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039395 (Tuberoside K)

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  C   UNK     0      -2.113   4.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.445   3.326   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.779   4.095   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.381   7.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.222   5.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.887   6.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.556   5.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.556   4.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.779   3.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.779   4.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.116   8.820   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.590   7.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.684   6.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.590   4.865   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.684   3.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.222   4.095   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.887   3.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.887   1.786   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.556   1.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.779   1.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.113   1.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.445   1.786   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.779   1.016   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.138   9.318   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.894   8.412   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.055   5.340   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.055   6.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.462   6.254   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.706   7.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.547   8.692   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.792   9.595   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.198   8.969   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.549  -0.318   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.038   0.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.128  -1.011   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.730  -2.502   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.242  -2.902   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.151  -1.814   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.614  -0.611   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.705  -1.699   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.821  -3.590   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.844  -4.391   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.666  -2.214   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.821  -5.130   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.309  -5.527   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.710  -7.016   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.622  -8.109   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.133  -7.714   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.733  -6.228   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.198  -7.411   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.025  -9.595   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.048  -8.804   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.245  -5.833   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.578  -3.303   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.348  -4.637   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.578  -5.971   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.038  -5.971   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.268  -4.637   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.038  -3.303   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.348  -7.306   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.268  -7.306   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.271  -4.637   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.268  -1.968   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   13   16                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    1    8   10   20                                             
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   27                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16    5   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    9   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22    2   21   23                                                  
CONECT   23   22   33                                                       
CONECT   24   25   30                                                       
CONECT   25   24   27                                                       
CONECT   26   14   27                                                       
CONECT   27   12   25   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   24   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   23   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   33   37   43                                                  
CONECT   39   35   40                                                       
CONECT   40   39                                                            
CONECT   41   36   44                                                       
CONECT   42   37                                                            
CONECT   43   38   54                                                       
CONECT   44   41   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   52                                                  
CONECT   49   44   48   53                                                  
CONECT   50   46                                                            
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53   49                                                            
CONECT   54   43   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   62                                                  
CONECT   59   54   58   63                                                  
CONECT   60   56                                                            
CONECT   61   57                                                            
CONECT   62   58                                                            
CONECT   63   59                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END
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3D PDB for HMDB0039395 (Tuberoside K)

COMPND    HMDB0039395
HETATM    1  C1  UNL     1      -7.429   4.184   0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.688   3.572  -0.162  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.369   2.346  -0.650  1.00  0.00           O  
HETATM    4  C3  UNL     1      -8.170   1.376   0.361  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.997   1.580   1.027  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.982   0.702   0.816  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.291   0.139   2.024  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.174  -0.482   3.045  1.00  0.00           C  
HETATM    9  O3  UNL     1      -7.217   0.326   3.451  1.00  0.00           O  
HETATM   10  O4  UNL     1      -4.222  -0.688   1.659  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.254   0.017   0.959  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.081  -0.590   0.709  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.967  -0.031   1.327  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.319  -0.992   2.252  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.157  -1.200   2.043  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.348  -2.227   0.983  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.832  -2.498   0.836  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.395  -1.188   0.312  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.293  -0.095   1.330  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.789   1.149   0.609  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.274   0.969   0.440  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.601  -0.202  -0.479  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.459   0.327  -1.886  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.725  -1.410  -0.229  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.570  -2.421   0.549  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.839  -2.236  -0.201  1.00  0.00           C  
HETATM   27  O6  UNL     1       8.014  -2.556   0.338  1.00  0.00           O  
HETATM   28  C22 UNL     1       8.925  -1.524   0.112  1.00  0.00           C  
HETATM   29  C23 UNL     1      10.238  -1.900  -0.420  1.00  0.00           C  
HETATM   30  C24 UNL     1      10.991  -0.612  -0.716  1.00  0.00           C  
HETATM   31  C25 UNL     1      11.084   0.209   0.525  1.00  0.00           C  
HETATM   32  C26 UNL     1      11.364   1.654   0.163  1.00  0.00           C  
HETATM   33  O7  UNL     1      12.552   1.801  -0.532  1.00  0.00           O  
HETATM   34  C27 UNL     1       9.863   0.195   1.387  1.00  0.00           C  
HETATM   35  O8  UNL     1       9.125  -0.940   1.368  1.00  0.00           O  
HETATM   36  C28 UNL     1       8.160  -0.523  -0.790  1.00  0.00           C  
HETATM   37  C29 UNL     1       8.256  -0.889  -2.220  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.901  -0.697  -0.092  1.00  0.00           C  
HETATM   39  C31 UNL     1       1.909   0.081   1.890  1.00  0.00           C  
HETATM   40  C32 UNL     1       2.151   0.585   3.331  1.00  0.00           C  
HETATM   41  C33 UNL     1       1.143   1.173   1.219  1.00  0.00           C  
HETATM   42  C34 UNL     1      -0.038   0.696   0.401  1.00  0.00           C  
HETATM   43  O9  UNL     1      -0.695   1.896   0.026  1.00  0.00           O  
HETATM   44  C35 UNL     1      -3.835   0.556  -0.343  1.00  0.00           C  
HETATM   45  O10 UNL     1      -4.435  -0.489  -1.065  1.00  0.00           O  
HETATM   46  C36 UNL     1      -3.892  -0.613  -2.344  1.00  0.00           C  
HETATM   47  O11 UNL     1      -3.379  -1.931  -2.382  1.00  0.00           O  
HETATM   48  C37 UNL     1      -4.359  -2.819  -1.931  1.00  0.00           C  
HETATM   49  C38 UNL     1      -3.769  -4.167  -1.621  1.00  0.00           C  
HETATM   50  C39 UNL     1      -5.476  -2.938  -2.965  1.00  0.00           C  
HETATM   51  O12 UNL     1      -6.691  -2.755  -2.344  1.00  0.00           O  
HETATM   52  C40 UNL     1      -5.320  -1.843  -4.013  1.00  0.00           C  
HETATM   53  O13 UNL     1      -4.286  -2.118  -4.889  1.00  0.00           O  
HETATM   54  C41 UNL     1      -5.010  -0.516  -3.345  1.00  0.00           C  
HETATM   55  O14 UNL     1      -6.128   0.012  -2.716  1.00  0.00           O  
HETATM   56  C42 UNL     1      -4.918   1.527   0.032  1.00  0.00           C  
HETATM   57  O15 UNL     1      -4.485   2.512   0.896  1.00  0.00           O  
HETATM   58  C43 UNL     1      -9.402   1.201   1.179  1.00  0.00           C  
HETATM   59  O16 UNL     1     -10.519   0.925   0.338  1.00  0.00           O  
HETATM   60  C44 UNL     1      -9.781   2.536   1.832  1.00  0.00           C  
HETATM   61  O17 UNL     1      -8.904   2.851   2.858  1.00  0.00           O  
HETATM   62  C45 UNL     1      -9.795   3.644   0.835  1.00  0.00           C  
HETATM   63  O18 UNL     1     -11.055   3.720   0.197  1.00  0.00           O  
HETATM   64  H1  UNL     1      -6.545   3.940  -0.150  1.00  0.00           H  
HETATM   65  H2  UNL     1      -7.275   3.835   1.501  1.00  0.00           H  
HETATM   66  H3  UNL     1      -7.611   5.285   0.502  1.00  0.00           H  
HETATM   67  H4  UNL     1      -8.961   4.293  -0.991  1.00  0.00           H  
HETATM   68  H5  UNL     1      -8.036   0.426  -0.247  1.00  0.00           H  
HETATM   69  H6  UNL     1      -6.233  -0.142   0.139  1.00  0.00           H  
HETATM   70  H7  UNL     1      -4.789   1.022   2.524  1.00  0.00           H  
HETATM   71  H8  UNL     1      -6.629  -1.443   2.722  1.00  0.00           H  
HETATM   72  H9  UNL     1      -5.588  -0.746   3.958  1.00  0.00           H  
HETATM   73  H10 UNL     1      -7.857  -0.240   3.960  1.00  0.00           H  
HETATM   74  H11 UNL     1      -3.051   0.922   1.605  1.00  0.00           H  
HETATM   75  H12 UNL     1      -1.411   0.804   1.956  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.483  -0.708   3.335  1.00  0.00           H  
HETATM   77  H14 UNL     1      -0.815  -1.986   2.144  1.00  0.00           H  
HETATM   78  H15 UNL     1       1.526  -1.688   2.989  1.00  0.00           H  
HETATM   79  H16 UNL     1       0.985  -1.974  -0.021  1.00  0.00           H  
HETATM   80  H17 UNL     1       0.800  -3.136   1.318  1.00  0.00           H  
HETATM   81  H18 UNL     1       3.255  -2.794   1.802  1.00  0.00           H  
HETATM   82  H19 UNL     1       2.996  -3.243   0.029  1.00  0.00           H  
HETATM   83  H20 UNL     1       2.707  -0.886  -0.533  1.00  0.00           H  
HETATM   84  H21 UNL     1       4.060  -0.320   2.116  1.00  0.00           H  
HETATM   85  H22 UNL     1       3.371   1.173  -0.418  1.00  0.00           H  
HETATM   86  H23 UNL     1       3.638   2.075   1.188  1.00  0.00           H  
HETATM   87  H24 UNL     1       5.722   1.871  -0.021  1.00  0.00           H  
HETATM   88  H25 UNL     1       5.809   0.836   1.425  1.00  0.00           H  
HETATM   89  H26 UNL     1       4.674   1.130  -1.951  1.00  0.00           H  
HETATM   90  H27 UNL     1       6.372   0.848  -2.240  1.00  0.00           H  
HETATM   91  H28 UNL     1       5.095  -0.456  -2.588  1.00  0.00           H  
HETATM   92  H29 UNL     1       4.613  -1.896  -1.249  1.00  0.00           H  
HETATM   93  H30 UNL     1       5.084  -3.397   0.435  1.00  0.00           H  
HETATM   94  H31 UNL     1       5.655  -2.127   1.624  1.00  0.00           H  
HETATM   95  H32 UNL     1       6.693  -2.566  -1.237  1.00  0.00           H  
HETATM   96  H33 UNL     1      10.282  -2.632  -1.224  1.00  0.00           H  
HETATM   97  H34 UNL     1      10.817  -2.364   0.437  1.00  0.00           H  
HETATM   98  H35 UNL     1      10.542  -0.006  -1.506  1.00  0.00           H  
HETATM   99  H36 UNL     1      11.996  -0.926  -1.067  1.00  0.00           H  
HETATM  100  H37 UNL     1      11.993  -0.137   1.104  1.00  0.00           H  
HETATM  101  H38 UNL     1      10.515   2.003  -0.465  1.00  0.00           H  
HETATM  102  H39 UNL     1      11.316   2.312   1.073  1.00  0.00           H  
HETATM  103  H40 UNL     1      13.187   2.313   0.057  1.00  0.00           H  
HETATM  104  H41 UNL     1       9.192   1.072   1.194  1.00  0.00           H  
HETATM  105  H42 UNL     1      10.222   0.352   2.446  1.00  0.00           H  
HETATM  106  H43 UNL     1       8.544   0.506  -0.650  1.00  0.00           H  
HETATM  107  H44 UNL     1       9.048  -1.628  -2.479  1.00  0.00           H  
HETATM  108  H45 UNL     1       8.530   0.017  -2.843  1.00  0.00           H  
HETATM  109  H46 UNL     1       7.334  -1.287  -2.693  1.00  0.00           H  
HETATM  110  H47 UNL     1       7.085  -0.528   1.013  1.00  0.00           H  
HETATM  111  H48 UNL     1       1.182   0.732   3.855  1.00  0.00           H  
HETATM  112  H49 UNL     1       2.670   1.560   3.240  1.00  0.00           H  
HETATM  113  H50 UNL     1       2.814  -0.096   3.870  1.00  0.00           H  
HETATM  114  H51 UNL     1       0.694   1.908   1.952  1.00  0.00           H  
HETATM  115  H52 UNL     1       1.733   1.824   0.544  1.00  0.00           H  
HETATM  116  H53 UNL     1       0.216   0.209  -0.527  1.00  0.00           H  
HETATM  117  H54 UNL     1      -0.057   2.580  -0.265  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.086   1.068  -0.949  1.00  0.00           H  
HETATM  119  H56 UNL     1      -3.087   0.131  -2.547  1.00  0.00           H  
HETATM  120  H57 UNL     1      -4.801  -2.375  -1.018  1.00  0.00           H  
HETATM  121  H58 UNL     1      -2.858  -4.032  -1.005  1.00  0.00           H  
HETATM  122  H59 UNL     1      -4.471  -4.769  -0.995  1.00  0.00           H  
HETATM  123  H60 UNL     1      -3.487  -4.725  -2.538  1.00  0.00           H  
HETATM  124  H61 UNL     1      -5.385  -3.918  -3.438  1.00  0.00           H  
HETATM  125  H62 UNL     1      -7.056  -3.620  -2.057  1.00  0.00           H  
HETATM  126  H63 UNL     1      -6.256  -1.750  -4.573  1.00  0.00           H  
HETATM  127  H64 UNL     1      -4.406  -3.023  -5.258  1.00  0.00           H  
HETATM  128  H65 UNL     1      -4.692   0.185  -4.150  1.00  0.00           H  
HETATM  129  H66 UNL     1      -6.891  -0.124  -3.364  1.00  0.00           H  
HETATM  130  H67 UNL     1      -5.390   1.935  -0.874  1.00  0.00           H  
HETATM  131  H68 UNL     1      -4.140   3.311   0.385  1.00  0.00           H  
HETATM  132  H69 UNL     1      -9.413   0.416   1.918  1.00  0.00           H  
HETATM  133  H70 UNL     1     -10.331   1.367  -0.530  1.00  0.00           H  
HETATM  134  H71 UNL     1     -10.788   2.422   2.290  1.00  0.00           H  
HETATM  135  H72 UNL     1      -8.986   3.768   3.178  1.00  0.00           H  
HETATM  136  H73 UNL     1      -9.740   4.599   1.437  1.00  0.00           H  
HETATM  137  H74 UNL     1     -10.985   4.270  -0.601  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   62   67
CONECT    3    4
CONECT    4    5   58   68
CONECT    5    6
CONECT    6    7   56   69
CONECT    7    8   10   70
CONECT    8    9   71   72
CONECT    9   73
CONECT   10   11
CONECT   11   12   44   74
CONECT   12   13
CONECT   13   14   42   75
CONECT   14   15   76   77
CONECT   15   16   39   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   24   83
CONECT   19   20   39   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   24   38
CONECT   23   89   90   91
CONECT   24   25   92
CONECT   25   26   93   94
CONECT   26   27   38   95
CONECT   27   28
CONECT   28   29   35   36
CONECT   29   30   96   97
CONECT   30   31   98   99
CONECT   31   32   34  100
CONECT   32   33  101  102
CONECT   33  103
CONECT   34   35  104  105
CONECT   36   37   38  106
CONECT   37  107  108  109
CONECT   38  110
CONECT   39   40   41
CONECT   40  111  112  113
CONECT   41   42  114  115
CONECT   42   43  116
CONECT   43  117
CONECT   44   45   56  118
CONECT   45   46
CONECT   46   47   54  119
CONECT   47   48
CONECT   48   49   50  120
CONECT   49  121  122  123
CONECT   50   51   52  124
CONECT   51  125
CONECT   52   53   54  126
CONECT   53  127
CONECT   54   55  128
CONECT   55  129
CONECT   56   57  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 HMDB0039395 (Tuberoside K)

CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1
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INCHI for HMDB0039395 (Tuberoside K)

InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-Basellasaponin CHMDB
Chemical FormulaC45H74O18
Average Molecular Weight903.0583
Monoisotopic Molecular Weight902.487515564
IUPAC Name2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry Number366464-43-9
SMILES
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1
InChI Identifier
InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3
InChI KeyVFFZTNVCORWDDD-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
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • 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 Point292 - 293 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP-0.45ALOGPS
logP-0.36ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area276.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity216.76 m³·mol⁻¹ChemAxon
Polarizability98.39 ųChemAxon
Number of Rings9ChemAxon
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]-312.43230932474
DeepCCS[M+Na]+286.32330932474
AllCCS[M+H]+281.932859911
AllCCS[M+H-H2O]+282.332859911
AllCCS[M+NH4]+281.532859911
AllCCS[M+Na]+281.432859911
AllCCS[M-H]-261.032859911
AllCCS[M+Na-2H]-267.032859911
AllCCS[M+HCOO]-273.732859911

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, 2022.4.83 minutes32390414
Predicted by Siyang on May 30, 202214.5801 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid255.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3418.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid146.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid438.9 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 Acid594.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)529.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1002.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid579.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1640.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate295.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA340.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water123.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 10V, Positive-QTOFsplash10-000i-2000501931-d40932194a11ef0075502016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 20V, Positive-QTOFsplash10-053b-3111925800-af72ddc76da9f798127e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 40V, Positive-QTOFsplash10-0a4s-6105729310-dcc7a07984f23b7778802016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 10V, Negative-QTOFsplash10-0f79-4200603964-63e9c9714e85591af7c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 20V, Negative-QTOFsplash10-01rb-0400820940-75a6d9e037cdb06c2c632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 40V, Negative-QTOFsplash10-08fs-5700903200-e23660674334a70259492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 10V, Negative-QTOFsplash10-0udi-0100000239-d19425e7690a2292b0da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 20V, Negative-QTOFsplash10-0udl-4600200395-a0ccb762266c2ad459e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 40V, Negative-QTOFsplash10-0006-9500058810-bf6e1c48a7d3f1f2de632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 10V, Positive-QTOFsplash10-0f9i-0900200546-dcee079220b98454afbb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 20V, Positive-QTOFsplash10-0nmj-3901325703-449e9144d5bd34974d262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside K 40V, Positive-QTOFsplash10-0a6r-9524021100-3abe6d70935c731fd4de2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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 IDFDB018967
KNApSAcK IDC00032757
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78200900
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.