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Showing metabocard for Trigoneoside VIII (HMDB0039950)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:29:54 UTC
Update Date2022-03-07 02:56:24 UTC
HMDB IDHMDB0039950
Secondary Accession Numbers
  • HMDB39950
Metabolite Identification
Common NameTrigoneoside VIII
DescriptionTrigoneoside VIII 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. Trigoneoside VIII is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863466
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039950 (Trigoneoside VIII)


  Mrv0541 05061311312D          

 62 69  0  0  0  0            999 V2000
    8.5617    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8666   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5331   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -3.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5896   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0341   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2281   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -3.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393   -2.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619   -3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -3.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -2.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26  8  1  0  0  0  0
 26 19  2  0  0  0  0
 27 11  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43  3  1  0  0  0  0
 43 10  1  0  0  0  0
 43 23  1  0  0  0  0
 43 31  1  0  0  0  0
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 44 20  1  0  0  0  0
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 61 41  1  0  0  0  0
 62 30  1  0  0  0  0
 62 42  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039950 (Trigoneoside VIII)

HMDB0039950
     RDKit          3D
Trigoneoside VIII
134141  0  0  0  0  0  0  0  0999 V2000
   -4.6574    0.5640   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.7571   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.4838   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886   -1.0323   -2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -1.3123   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985   -2.7069   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208   -3.3882   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7345   -2.6797   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538   -1.9281   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2669   -1.7913   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4955   -2.1572    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8477   -2.2830    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2546   -3.7408    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5625   -4.5371    1.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7037   -1.4364    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8510   -1.0967    0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0686   -0.1420   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7186    0.3083   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6137   -0.3077   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8206    0.4311    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -2.6855   -1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -2.5244   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -1.7052   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.3977   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.2059   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -0.0580   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.2030   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    0.0147   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.5462    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    1.9962    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    2.2049    1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    2.8830    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    2.0303    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    2.4254    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484    2.6478    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432    1.4892    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789    0.9834   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8837   -0.3661   -0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413   -0.9355    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854   -0.9249   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2698   -2.1527   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2216    0.2404   -1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1180    1.2291   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800    0.8634   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.1529   -2.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    3.4998    2.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776    4.6300    2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    3.7698    3.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    2.5672    3.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    4.1448    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723    5.0349    1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    2.7835    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    3.5722   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    2.0699    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.5766    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.1347    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    0.0858    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.2146    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.7058    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -0.7799    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.3423    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -1.5572    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    1.3680   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8230   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    0.5671    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865    0.0771   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -1.4647   -3.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139   -0.6590   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -0.9240   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156   -3.2815   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091   -4.1884   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -2.7190   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -3.9291   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2299   -2.1656   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435   -3.6893   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9609   -2.3039   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0334   -2.0634    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0571   -4.0418   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3534   -3.8635    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8516   -5.4808    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0649   -1.9553   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4581   -0.5766    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2385    0.6735    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6890   -0.4233   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3483    0.0108   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8999    0.4197   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -3.4680   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.5676   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -2.2848   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.2752   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    1.3379   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.0830   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.5747   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.1949   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.4988   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -1.1146    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -0.0395    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1023    1.5056    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    2.9034    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3181   -0.5238    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   -0.8759   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   -2.8077   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5692   -0.1551   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390    2.0661   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0388    1.9298   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -0.8131   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462    3.2107    3.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631    5.4136    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    4.5870    3.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    1.8722    3.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    4.6835    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    4.7508    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    3.5766    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    3.8993   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    2.4376    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.3592    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.9445    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.5974    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.5810    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    0.8261    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -1.1114    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -1.9820    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -2.6793    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.0382    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.2074    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1100    1.3584    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -2.1271    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62134  1  0
M  END
Download

3D SDF for HMDB0039950 (Trigoneoside VIII)


  Mrv0541 05061311312D          

 62 69  0  0  0  0            999 V2000
    8.5617    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8666   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5331   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -3.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5896   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0341   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2281   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -3.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393   -2.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619   -3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -3.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -2.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26  8  1  0  0  0  0
 26 19  2  0  0  0  0
 27 11  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
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 37 32  1  0  0  0  0
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 43  3  1  0  0  0  0
 43 10  1  0  0  0  0
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 44  4  1  0  0  0  0
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 59 26  1  0  0  0  0
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 60 27  1  0  0  0  0
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 61 29  1  0  0  0  0
 61 41  1  0  0  0  0
 62 30  1  0  0  0  0
 62 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039950

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3

> <INCHI_KEY>
AALVUUMVCUHIRJ-UHFFFAOYSA-N

> <FORMULA>
C44H72O18

> <MOLECULAR_WEIGHT>
889.0317

> <EXACT_MASS>
888.4718655

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
96.25464254151649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[15-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-6-en-16-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.5070261559999993

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202782196357273

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757772871362521

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298756638

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
215.23580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[15-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-6-en-16-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039950 (Trigoneoside VIII)

HMDB0039950
     RDKit          3D
Trigoneoside VIII
134141  0  0  0  0  0  0  0  0999 V2000
   -4.6574    0.5640   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.7571   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.4838   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886   -1.0323   -2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -1.3123   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985   -2.7069   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208   -3.3882   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7345   -2.6797   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039950 (Trigoneoside VIII)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.982   2.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   3.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.010   0.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.973   1.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.194  -5.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.551  -0.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.618  -3.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.026  -2.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.514   0.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.318   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.236  -4.648   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.317  -0.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.662  -3.986   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.495  -2.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.324  -5.889   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.166  -3.658   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.583  -3.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.634  -2.190   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.052  -3.631   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.793  -5.719   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.597  -1.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.434  -2.220   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.175  -4.309   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.092  -1.380   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.346  -0.980   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.231  -6.592   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.491   3.252   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.767  -4.818   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.942  -7.299   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.203  -4.796   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.201  -5.211   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      23.138  -1.862   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.140  -4.871   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.881  -6.960   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.065   0.416   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.097  -2.051   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.056  -0.242   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.087  -3.068   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.644  -4.140   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.625  -2.848   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -3.877  -1.149   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    8   18                                                       
CONECT    6    7   20                                                       
CONECT    7    6   21                                                       
CONECT    8    5   26                                                       
CONECT    9   10   22                                                       
CONECT   10    9   43                                                       
CONECT   11   20   27                                                       
CONECT   12   23   28                                                       
CONECT   13   24   44                                                       
CONECT   14   29   45                                                       
CONECT   15   18   56                                                       
CONECT   16   25   57                                                       
CONECT   17   30   58                                                       
CONECT   18    1    5   15                                                  
CONECT   19    2   26   31                                                  
CONECT   20    6   11   44                                                  
CONECT   21    7   22   23                                                  
CONECT   22    9   21   44                                                  
CONECT   23   12   21   43                                                  
CONECT   24   13   27   46                                                  
CONECT   25   16   32   47                                                  
CONECT   26    8   19   59                                                  
CONECT   27   11   24   60                                                  
CONECT   28   12   31   59                                                  
CONECT   29   14   33   61                                                  
CONECT   30   17   34   62                                                  
CONECT   31   19   28   43                                                  
CONECT   32   25   37   48                                                  
CONECT   33   29   35   49                                                  
CONECT   34   30   36   50                                                  
CONECT   35   33   38   51                                                  
CONECT   36   34   39   52                                                  
CONECT   37   32   40   53                                                  
CONECT   38   35   41   54                                                  
CONECT   39   36   42   55                                                  
CONECT   40   37   57   58                                                  
CONECT   41   38   56   61                                                  
CONECT   42   39   60   62                                                  
CONECT   43    3   10   23   31                                             
CONECT   44    4   13   20   22                                             
CONECT   45   14                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   15   41                                                       
CONECT   57   16   40                                                       
CONECT   58   17   40                                                       
CONECT   59   26   28                                                       
CONECT   60   27   42                                                       
CONECT   61   29   41                                                       
CONECT   62   30   42                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END
Download

3D PDB for HMDB0039950 (Trigoneoside VIII)

COMPND    HMDB0039950
HETATM    1  C1  UNL     1      -4.657   0.564  -0.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.074  -0.757  -0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.373  -1.484  -1.539  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.289  -1.032  -2.593  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.721  -1.312  -2.432  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.198  -2.707  -2.280  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.621  -3.388  -1.058  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.735  -2.680  -2.026  1.00  0.00           C  
HETATM    9  O1  UNL     1      -8.954  -1.928  -0.867  1.00  0.00           O  
HETATM   10  C9  UNL     1     -10.267  -1.791  -0.509  1.00  0.00           C  
HETATM   11  O2  UNL     1     -10.496  -2.157   0.812  1.00  0.00           O  
HETATM   12  C10 UNL     1     -11.848  -2.283   1.022  1.00  0.00           C  
HETATM   13  C11 UNL     1     -12.255  -3.741   0.798  1.00  0.00           C  
HETATM   14  O3  UNL     1     -11.562  -4.537   1.692  1.00  0.00           O  
HETATM   15  C12 UNL     1     -12.704  -1.436   0.125  1.00  0.00           C  
HETATM   16  O4  UNL     1     -13.851  -1.097   0.877  1.00  0.00           O  
HETATM   17  C13 UNL     1     -12.069  -0.142  -0.285  1.00  0.00           C  
HETATM   18  O5  UNL     1     -12.719   0.308  -1.441  1.00  0.00           O  
HETATM   19  C14 UNL     1     -10.614  -0.308  -0.607  1.00  0.00           C  
HETATM   20  O6  UNL     1      -9.821   0.431   0.279  1.00  0.00           O  
HETATM   21  O7  UNL     1      -3.681  -2.686  -1.514  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.537  -2.524  -0.683  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.437  -1.705  -1.373  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.327  -0.398  -0.603  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.023   0.206  -0.497  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.901  -0.058  -1.642  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.368   0.203  -1.419  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.883   0.015  -0.055  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.289   0.546   0.076  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.451   1.996   0.281  1.00  0.00           C  
HETATM   31  O8  UNL     1       5.368   2.205   1.275  1.00  0.00           O  
HETATM   32  C24 UNL     1       6.519   2.883   1.040  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.543   2.030   1.319  1.00  0.00           O  
HETATM   34  C25 UNL     1       8.722   2.425   1.786  1.00  0.00           C  
HETATM   35  C26 UNL     1       9.848   2.648   0.826  1.00  0.00           C  
HETATM   36  O10 UNL     1      10.143   1.489   0.156  1.00  0.00           O  
HETATM   37  C27 UNL     1       9.179   0.983  -0.684  1.00  0.00           C  
HETATM   38  O11 UNL     1       8.884  -0.366  -0.360  1.00  0.00           O  
HETATM   39  C28 UNL     1      10.041  -0.936   0.106  1.00  0.00           C  
HETATM   40  C29 UNL     1      11.185  -0.925  -0.859  1.00  0.00           C  
HETATM   41  O12 UNL     1      11.270  -2.153  -1.556  1.00  0.00           O  
HETATM   42  C30 UNL     1      11.222   0.240  -1.791  1.00  0.00           C  
HETATM   43  O13 UNL     1      12.118   1.229  -1.441  1.00  0.00           O  
HETATM   44  C31 UNL     1       9.880   0.863  -2.055  1.00  0.00           C  
HETATM   45  O14 UNL     1       9.094   0.153  -2.936  1.00  0.00           O  
HETATM   46  C32 UNL     1       8.716   3.500   2.877  1.00  0.00           C  
HETATM   47  O15 UNL     1       9.378   4.630   2.382  1.00  0.00           O  
HETATM   48  C33 UNL     1       7.263   3.770   3.200  1.00  0.00           C  
HETATM   49  O16 UNL     1       6.716   2.567   3.668  1.00  0.00           O  
HETATM   50  C34 UNL     1       6.663   4.145   1.857  1.00  0.00           C  
HETATM   51  O17 UNL     1       7.572   5.035   1.278  1.00  0.00           O  
HETATM   52  C35 UNL     1       3.191   2.783   0.490  1.00  0.00           C  
HETATM   53  O18 UNL     1       2.840   3.572  -0.604  1.00  0.00           O  
HETATM   54  C36 UNL     1       2.029   2.070   0.985  1.00  0.00           C  
HETATM   55  C37 UNL     1       2.040   0.577   0.989  1.00  0.00           C  
HETATM   56  C38 UNL     1       2.526   0.135   2.378  1.00  0.00           C  
HETATM   57  C39 UNL     1       0.615   0.086   0.869  1.00  0.00           C  
HETATM   58  C40 UNL     1       0.447  -1.215   1.550  1.00  0.00           C  
HETATM   59  C41 UNL     1      -0.950  -1.706   1.468  1.00  0.00           C  
HETATM   60  C42 UNL     1      -1.866  -0.780   0.777  1.00  0.00           C  
HETATM   61  C43 UNL     1      -2.262   0.342   1.643  1.00  0.00           C  
HETATM   62  C44 UNL     1      -3.132  -1.557   0.354  1.00  0.00           C  
HETATM   63  H1  UNL     1      -3.931   1.368  -0.091  1.00  0.00           H  
HETATM   64  H2  UNL     1      -5.443   0.823  -0.969  1.00  0.00           H  
HETATM   65  H3  UNL     1      -5.288   0.567   0.754  1.00  0.00           H  
HETATM   66  H4  UNL     1      -5.186   0.077  -2.791  1.00  0.00           H  
HETATM   67  H5  UNL     1      -4.970  -1.465  -3.599  1.00  0.00           H  
HETATM   68  H6  UNL     1      -7.214  -0.659  -1.652  1.00  0.00           H  
HETATM   69  H7  UNL     1      -7.222  -0.924  -3.387  1.00  0.00           H  
HETATM   70  H8  UNL     1      -7.016  -3.282  -3.198  1.00  0.00           H  
HETATM   71  H9  UNL     1      -5.909  -4.188  -1.348  1.00  0.00           H  
HETATM   72  H10 UNL     1      -6.153  -2.719  -0.337  1.00  0.00           H  
HETATM   73  H11 UNL     1      -7.421  -3.929  -0.486  1.00  0.00           H  
HETATM   74  H12 UNL     1      -9.230  -2.166  -2.858  1.00  0.00           H  
HETATM   75  H13 UNL     1      -9.144  -3.689  -1.923  1.00  0.00           H  
HETATM   76  H14 UNL     1     -10.961  -2.304  -1.171  1.00  0.00           H  
HETATM   77  H15 UNL     1     -12.033  -2.063   2.111  1.00  0.00           H  
HETATM   78  H16 UNL     1     -12.057  -4.042  -0.259  1.00  0.00           H  
HETATM   79  H17 UNL     1     -13.353  -3.863   1.012  1.00  0.00           H  
HETATM   80  H18 UNL     1     -11.852  -5.481   1.576  1.00  0.00           H  
HETATM   81  H19 UNL     1     -13.065  -1.955  -0.776  1.00  0.00           H  
HETATM   82  H20 UNL     1     -14.458  -0.577   0.293  1.00  0.00           H  
HETATM   83  H21 UNL     1     -12.238   0.673   0.481  1.00  0.00           H  
HETATM   84  H22 UNL     1     -12.689  -0.423  -2.100  1.00  0.00           H  
HETATM   85  H23 UNL     1     -10.348   0.011  -1.651  1.00  0.00           H  
HETATM   86  H24 UNL     1      -8.900   0.420  -0.127  1.00  0.00           H  
HETATM   87  H25 UNL     1      -2.232  -3.468  -0.291  1.00  0.00           H  
HETATM   88  H26 UNL     1      -1.795  -1.568  -2.412  1.00  0.00           H  
HETATM   89  H27 UNL     1      -0.505  -2.285  -1.416  1.00  0.00           H  
HETATM   90  H28 UNL     1      -2.069   0.275  -1.041  1.00  0.00           H  
HETATM   91  H29 UNL     1      -0.193   1.338  -0.570  1.00  0.00           H  
HETATM   92  H30 UNL     1       0.836  -1.083  -2.043  1.00  0.00           H  
HETATM   93  H31 UNL     1       0.629   0.575  -2.553  1.00  0.00           H  
HETATM   94  H32 UNL     1       2.674   1.195  -1.800  1.00  0.00           H  
HETATM   95  H33 UNL     1       2.983  -0.499  -2.077  1.00  0.00           H  
HETATM   96  H34 UNL     1       3.020  -1.115   0.069  1.00  0.00           H  
HETATM   97  H35 UNL     1       4.757  -0.040   0.929  1.00  0.00           H  
HETATM   98  H36 UNL     1       4.850   0.133  -0.802  1.00  0.00           H  
HETATM   99  H37 UNL     1       4.906   2.423  -0.636  1.00  0.00           H  
HETATM  100  H38 UNL     1       6.577   3.124  -0.062  1.00  0.00           H  
HETATM  101  H39 UNL     1       9.102   1.506   2.384  1.00  0.00           H  
HETATM  102  H40 UNL     1      10.750   2.903   1.429  1.00  0.00           H  
HETATM  103  H41 UNL     1       9.656   3.430   0.066  1.00  0.00           H  
HETATM  104  H42 UNL     1       8.268   1.570  -0.773  1.00  0.00           H  
HETATM  105  H43 UNL     1       9.802  -2.022   0.312  1.00  0.00           H  
HETATM  106  H44 UNL     1      10.318  -0.524   1.117  1.00  0.00           H  
HETATM  107  H45 UNL     1      12.127  -0.876  -0.245  1.00  0.00           H  
HETATM  108  H46 UNL     1      11.570  -2.808  -0.846  1.00  0.00           H  
HETATM  109  H47 UNL     1      11.569  -0.155  -2.789  1.00  0.00           H  
HETATM  110  H48 UNL     1      11.839   2.066  -1.933  1.00  0.00           H  
HETATM  111  H49 UNL     1      10.039   1.930  -2.380  1.00  0.00           H  
HETATM  112  H50 UNL     1       9.240  -0.813  -2.745  1.00  0.00           H  
HETATM  113  H51 UNL     1       9.246   3.211   3.787  1.00  0.00           H  
HETATM  114  H52 UNL     1       9.163   5.414   2.946  1.00  0.00           H  
HETATM  115  H53 UNL     1       7.180   4.587   3.938  1.00  0.00           H  
HETATM  116  H54 UNL     1       7.380   1.872   3.830  1.00  0.00           H  
HETATM  117  H55 UNL     1       5.739   4.684   2.034  1.00  0.00           H  
HETATM  118  H56 UNL     1       7.684   4.751   0.316  1.00  0.00           H  
HETATM  119  H57 UNL     1       3.468   3.577   1.260  1.00  0.00           H  
HETATM  120  H58 UNL     1       3.630   3.899  -1.098  1.00  0.00           H  
HETATM  121  H59 UNL     1       1.077   2.438   0.477  1.00  0.00           H  
HETATM  122  H60 UNL     1       1.794   2.359   2.065  1.00  0.00           H  
HETATM  123  H61 UNL     1       2.686  -0.945   2.451  1.00  0.00           H  
HETATM  124  H62 UNL     1       1.926   0.597   3.177  1.00  0.00           H  
HETATM  125  H63 UNL     1       3.560   0.581   2.494  1.00  0.00           H  
HETATM  126  H64 UNL     1       0.094   0.826   1.579  1.00  0.00           H  
HETATM  127  H65 UNL     1       0.682  -1.111   2.647  1.00  0.00           H  
HETATM  128  H66 UNL     1       1.200  -1.982   1.214  1.00  0.00           H  
HETATM  129  H67 UNL     1      -0.885  -2.679   0.875  1.00  0.00           H  
HETATM  130  H68 UNL     1      -1.302  -2.038   2.465  1.00  0.00           H  
HETATM  131  H69 UNL     1      -1.801   0.207   2.677  1.00  0.00           H  
HETATM  132  H70 UNL     1      -3.363   0.255   1.905  1.00  0.00           H  
HETATM  133  H71 UNL     1      -2.110   1.358   1.277  1.00  0.00           H  
HETATM  134  H72 UNL     1      -3.595  -2.127   1.122  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3   62
CONECT    3    4   21
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7    8   70
CONECT    7   71   72   73
CONECT    8    9   74   75
CONECT    9   10
CONECT   10   11   19   76
CONECT   11   12
CONECT   12   13   15   77
CONECT   13   14   78   79
CONECT   14   80
CONECT   15   16   17   81
CONECT   16   82
CONECT   17   18   19   83
CONECT   18   84
CONECT   19   20   85
CONECT   20   86
CONECT   21   22
CONECT   22   23   62   87
CONECT   23   24   88   89
CONECT   24   25   60   90
CONECT   25   26   57   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   55   96
CONECT   29   30   97   98
CONECT   30   31   52   99
CONECT   31   32
CONECT   32   33   50  100
CONECT   33   34
CONECT   34   35   46  101
CONECT   35   36  102  103
CONECT   36   37
CONECT   37   38   44  104
CONECT   38   39
CONECT   39   40  105  106
CONECT   40   41   42  107
CONECT   41  108
CONECT   42   43   44  109
CONECT   43  110
CONECT   44   45  111
CONECT   45  112
CONECT   46   47   48  113
CONECT   47  114
CONECT   48   49   50  115
CONECT   49  116
CONECT   50   51  117
CONECT   51  118
CONECT   52   53   54  119
CONECT   53  120
CONECT   54   55  121  122
CONECT   55   56   57
CONECT   56  123  124  125
CONECT   57   58  126
CONECT   58   59  127  128
CONECT   59   60  129  130
CONECT   60   61   62
CONECT   61  131  132  133
CONECT   62  134
END
Download

SMILES for HMDB0039950 (Trigoneoside VIII)

CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039950 (Trigoneoside VIII)

InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3
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SynonymsNot Available
Chemical FormulaC44H72O18
Average Molecular Weight889.0317
Monoisotopic Molecular Weight888.4718655
IUPAC Name2-{[15-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-6-en-16-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol
Traditional Name2-{[15-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-6-en-16-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol
CAS Registry Number425644-95-7
SMILES
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3
InChI KeyAALVUUMVCUHIRJ-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
  • Diterpenoid
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Dihydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point173 - 175 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.51 g/LALOGPS
logP-0.78ALOGPS
logP-1.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area287.14 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity215.24 m³·mol⁻¹ChemAxon
Polarizability96.25 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-316.00730932474
DeepCCS[M+Na]+290.12930932474
AllCCS[M+H]+281.032859911
AllCCS[M+H-H2O]+281.432859911
AllCCS[M+NH4]+280.632859911
AllCCS[M+Na]+280.532859911
AllCCS[M-H]-262.832859911
AllCCS[M+Na-2H]-268.932859911
AllCCS[M+HCOO]-275.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trigoneoside VIIICC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O4233.5Standard polar33892256
Trigoneoside VIIICC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O5921.6Standard non polar33892256
Trigoneoside VIIICC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O6640.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 10V, Positive-QTOFsplash10-00fs-0210192480-6678b5b0e8bbd8e0abe02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 20V, Positive-QTOFsplash10-005a-0203591300-393f4dcb6e17df7551f32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 40V, Positive-QTOFsplash10-02ea-2722690020-a98a47188c74597aa1be2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 10V, Negative-QTOFsplash10-00n4-2820050490-017c7b8cec8e70f479132015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 20V, Negative-QTOFsplash10-02c7-2900060130-3ea657a2cb0daf6b472a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 40V, Negative-QTOFsplash10-0006-8901460000-9feb67ae204576abe0f92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 10V, Positive-QTOFsplash10-009i-0101090380-dff54fd72a7f047525482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 20V, Positive-QTOFsplash10-0a71-1401390530-98895e3151e426846ea52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 40V, Positive-QTOFsplash10-00kb-4910231520-8853028821b80267c2c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 10V, Negative-QTOFsplash10-000i-0200000190-a02e397b760789a729f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 20V, Negative-QTOFsplash10-0a4r-9100020750-009a1a94290a913414332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoneoside VIII 40V, Negative-QTOFsplash10-0a4l-9000021300-d6f74d1148683e67bbc12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB019612
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74029860
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.