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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:50:11 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039396

Secondary Accession Numbers

HMDB39396

Metabolite Identification

Common Name

Tuberoside J

Description

Tuberoside J 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. Tuberoside J is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209292D          

 53 60  0  0  0  0            999 V2000
   -1.5324    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    1.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    4.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    4.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    2.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    3.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -1.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -4.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -1.6677    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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
M  END

HMDB0039396
     RDKit          3D
Tuberoside J
117124  0  0  0  0  0  0  0  0999 V2000
  -10.8011   -0.5196   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126   -0.7256    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358   -1.8059   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -1.8581   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0199   -0.5658   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.3782   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    0.1167   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    0.3738   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.3602   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    0.5328    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.2972    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.6658    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.1292    2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.2467    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.0731   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.6580   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.0283   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.6828   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -2.0129   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.7898    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.1312    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    0.6670    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    0.3195    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690    0.2891    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -0.5778    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    0.1963    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5420    1.3824    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887    2.2206    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5690    1.4051    1.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    2.1666   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    1.5435   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572   -0.5155   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609   -0.4700   -2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    0.1811   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.1009   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -2.5536    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.6779   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -1.0932   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -0.7708   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    1.2372    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112    2.2868   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8603    2.9806    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389    3.4656    1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    2.0457   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.4381   -2.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    0.6502   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423    0.2810   -3.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585   -2.4707    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3534   -3.6241    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2464   -1.4878    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   -2.2068    3.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5084   -0.9430    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5888   -1.7697    1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4627   -1.3326   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7067   -0.5109   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1436    0.4822   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    0.2136   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -2.5315   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -1.3751   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -0.6747    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.0447    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.8993    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.4194    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.9513    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.5103    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    1.0217    2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.1010    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.4442    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    0.7931    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -2.1269   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.5650   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    0.0437   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.2129   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.0705   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -2.6937   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.5867   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911   -1.8041   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -1.8910    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.5778    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -0.9284    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012    1.7591    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   -0.9407   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341   -1.4988    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728   -0.4057    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    0.5050    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041    1.0059   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8361    3.1233    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.4659    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8009    0.8256    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    2.9897    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254    2.7597   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -1.5568   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -1.4791   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.0650   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    0.1025   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.0296   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -3.0240    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -2.6125    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.0954   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.3963   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.2770   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -2.1742   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.1070   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    3.0682   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673    3.7896   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    2.2392    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743    4.4293    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209292D          

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M  END
> <DATABASE_ID>
HMDB0039396

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O14/c1-17-28-26(53-39(17)10-7-19(14-40)16-48-39)12-23-21-6-5-20-11-25(24(42)13-38(20,4)22(21)8-9-37(23,28)3)50-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)18(2)49-35/h17-36,40-47H,5-16H2,1-4H3

> <INCHI_KEY>
KWJJIZPJGGHBBX-UHFFFAOYSA-N

> <FORMULA>
C39H64O14

> <MOLECULAR_WEIGHT>
756.9171

> <EXACT_MASS>
756.429606756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
83.46199965869587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.36809811399999987

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.708168001925856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.096414596842223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6245111386473496

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
185.89020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039396
     RDKit          3D
Tuberoside J
117124  0  0  0  0  0  0  0  0999 V2000
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   -4.7987    0.1167   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8341   -1.4988    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728   -0.4057    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8361    3.1233    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.4659    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2171    2.9897    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8277   -1.4791   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.0650   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    0.1025   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.0296   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -3.0240    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -2.6125    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.0954   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.3963   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.2770   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -2.1742   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.1070   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    3.0682   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673    3.7896   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    2.2392    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8543    2.9706   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202    0.6142   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622    1.1025   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773   -2.7363    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729   -4.0036    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323   -0.6857    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8334   -1.5801    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    0.0594    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9545   -1.4881    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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      -2.860   2.951   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.192   2.182   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.527   2.951   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.634   6.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.475   4.491   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.141   5.261   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.191   4.491   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.191   2.951   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.526   2.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.526   3.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.369   7.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.844   6.213   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.938   4.966   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.844   3.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.938   2.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.475   2.951   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.141   2.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.141   0.642   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.191  -0.128   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.526   0.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.860  -0.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.192   0.642   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.527  -0.128   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.393   8.174   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.148   7.268   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.309   4.196   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.309   5.736   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.716   5.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.961   6.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.802   7.548   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.046   8.451   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.453   7.825   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.297  -1.463   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.785  -1.065   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.876  -2.156   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.478  -3.647   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.990  -4.047   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.899  -2.959   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.362  -1.755   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.453  -2.844   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.569  -4.735   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.592  -5.536   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.413  -3.360   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.325  -4.448   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.095  -5.782   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.325  -7.117   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.785  -7.117   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.015  -5.782   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.785  -4.448   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.095  -8.451   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.015  -8.451   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.525  -5.782   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.015  -3.113   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                                                            
CONECT   42   37                                                            
CONECT   43   38   44                                                       
CONECT   44   43   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                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0039396
HETATM    1  C1  UNL     1     -10.801  -0.520  -0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.413  -0.726   0.007  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.836  -1.806  -0.660  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.489  -1.858  -0.232  1.00  0.00           C  
HETATM    5  O2  UNL     1      -7.020  -0.566  -0.185  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.850  -0.378  -0.963  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.799   0.117  -0.038  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.574   0.374  -0.591  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.531  -0.360  -0.082  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.512   0.533   0.562  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.301  -0.297   1.011  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.617   0.666   1.706  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.900  -0.129   2.007  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.567  -0.247   0.685  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.749  -1.073  -0.257  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.215  -0.658  -1.662  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.577  -0.028  -1.641  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.541  -0.683  -0.671  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.920  -2.013  -1.257  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.955  -0.790   0.716  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.896  -0.131   1.654  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.889   0.667   0.839  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.151   0.319   1.283  1.00  0.00           O  
HETATM   24  C20 UNL     1       7.969   0.289   0.128  1.00  0.00           C  
HETATM   25  C21 UNL     1       9.134  -0.578   0.449  1.00  0.00           C  
HETATM   26  C22 UNL     1      10.143   0.196   1.234  1.00  0.00           C  
HETATM   27  C23 UNL     1      10.542   1.382   0.385  1.00  0.00           C  
HETATM   28  C24 UNL     1      11.489   2.221   1.249  1.00  0.00           C  
HETATM   29  O5  UNL     1      12.569   1.405   1.562  1.00  0.00           O  
HETATM   30  C25 UNL     1       9.372   2.167  -0.088  1.00  0.00           C  
HETATM   31  O6  UNL     1       8.194   1.543  -0.254  1.00  0.00           O  
HETATM   32  C26 UNL     1       7.057  -0.515  -0.797  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.561  -0.470  -2.216  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.764   0.181  -0.586  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.299  -1.101  -0.077  1.00  0.00           C  
HETATM   36  C30 UNL     1      -0.188  -2.554   0.114  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.399  -0.678  -1.382  1.00  0.00           C  
HETATM   38  C32 UNL     1      -1.865  -1.093  -1.225  1.00  0.00           C  
HETATM   39  O7  UNL     1      -2.472  -0.771  -2.460  1.00  0.00           O  
HETATM   40  O8  UNL     1      -5.251   1.237   0.606  1.00  0.00           O  
HETATM   41  C33 UNL     1      -5.611   2.287  -0.176  1.00  0.00           C  
HETATM   42  C34 UNL     1      -6.860   2.981   0.369  1.00  0.00           C  
HETATM   43  O9  UNL     1      -6.639   3.466   1.656  1.00  0.00           O  
HETATM   44  C35 UNL     1      -5.770   2.046  -1.627  1.00  0.00           C  
HETATM   45  O10 UNL     1      -4.640   2.438  -2.373  1.00  0.00           O  
HETATM   46  C36 UNL     1      -6.208   0.650  -2.006  1.00  0.00           C  
HETATM   47  O11 UNL     1      -5.642   0.281  -3.250  1.00  0.00           O  
HETATM   48  C37 UNL     1      -7.559  -2.471   1.173  1.00  0.00           C  
HETATM   49  O12 UNL     1      -8.353  -3.624   1.073  1.00  0.00           O  
HETATM   50  C38 UNL     1      -8.246  -1.488   2.100  1.00  0.00           C  
HETATM   51  O13 UNL     1      -8.625  -2.207   3.250  1.00  0.00           O  
HETATM   52  C39 UNL     1      -9.508  -0.943   1.494  1.00  0.00           C  
HETATM   53  O14 UNL     1     -10.589  -1.770   1.755  1.00  0.00           O  
HETATM   54  H1  UNL     1     -11.463  -1.333  -0.180  1.00  0.00           H  
HETATM   55  H2  UNL     1     -10.707  -0.511  -1.656  1.00  0.00           H  
HETATM   56  H3  UNL     1     -11.144   0.482  -0.219  1.00  0.00           H  
HETATM   57  H4  UNL     1      -8.858   0.214  -0.166  1.00  0.00           H  
HETATM   58  H5  UNL     1      -6.890  -2.531  -0.855  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.641  -1.375  -1.403  1.00  0.00           H  
HETATM   60  H7  UNL     1      -4.646  -0.675   0.743  1.00  0.00           H  
HETATM   61  H8  UNL     1      -2.902  -1.045   0.702  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.974   0.899   1.527  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.240   1.419   0.001  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.721  -0.951   1.835  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.844   1.510   1.028  1.00  0.00           H  
HETATM   66  H13 UNL     1       0.133   1.022   2.621  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.604  -1.101   2.452  1.00  0.00           H  
HETATM   68  H15 UNL     1       2.434   0.444   2.758  1.00  0.00           H  
HETATM   69  H16 UNL     1       2.608   0.793   0.245  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.152  -2.127  -0.157  1.00  0.00           H  
HETATM   71  H18 UNL     1       2.239  -1.565  -2.335  1.00  0.00           H  
HETATM   72  H19 UNL     1       1.530   0.044  -2.139  1.00  0.00           H  
HETATM   73  H20 UNL     1       4.021  -0.213  -2.664  1.00  0.00           H  
HETATM   74  H21 UNL     1       3.563   1.070  -1.536  1.00  0.00           H  
HETATM   75  H22 UNL     1       5.418  -2.694  -0.556  1.00  0.00           H  
HETATM   76  H23 UNL     1       4.014  -2.587  -1.616  1.00  0.00           H  
HETATM   77  H24 UNL     1       5.491  -1.804  -2.185  1.00  0.00           H  
HETATM   78  H25 UNL     1       3.871  -1.891   0.926  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.428   0.578   2.363  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.403  -0.928   2.268  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.701   1.759   0.912  1.00  0.00           H  
HETATM   82  H29 UNL     1       9.658  -0.941  -0.483  1.00  0.00           H  
HETATM   83  H30 UNL     1       8.834  -1.499   0.988  1.00  0.00           H  
HETATM   84  H31 UNL     1      11.073  -0.406   1.434  1.00  0.00           H  
HETATM   85  H32 UNL     1       9.696   0.505   2.197  1.00  0.00           H  
HETATM   86  H33 UNL     1      11.104   1.006  -0.492  1.00  0.00           H  
HETATM   87  H34 UNL     1      11.836   3.123   0.737  1.00  0.00           H  
HETATM   88  H35 UNL     1      10.970   2.466   2.212  1.00  0.00           H  
HETATM   89  H36 UNL     1      12.801   0.826   0.788  1.00  0.00           H  
HETATM   90  H37 UNL     1       9.217   2.990   0.677  1.00  0.00           H  
HETATM   91  H38 UNL     1       9.625   2.760  -1.020  1.00  0.00           H  
HETATM   92  H39 UNL     1       7.097  -1.557  -0.403  1.00  0.00           H  
HETATM   93  H40 UNL     1       7.828  -1.479  -2.601  1.00  0.00           H  
HETATM   94  H41 UNL     1       6.832   0.065  -2.854  1.00  0.00           H  
HETATM   95  H42 UNL     1       8.514   0.102  -2.210  1.00  0.00           H  
HETATM   96  H43 UNL     1       5.725   1.030  -1.307  1.00  0.00           H  
HETATM   97  H44 UNL     1       0.630  -3.024   0.737  1.00  0.00           H  
HETATM   98  H45 UNL     1      -1.093  -2.612   0.711  1.00  0.00           H  
HETATM   99  H46 UNL     1      -0.184  -3.095  -0.833  1.00  0.00           H  
HETATM  100  H47 UNL     1      -0.381   0.396  -1.535  1.00  0.00           H  
HETATM  101  H48 UNL     1      -0.020  -1.277  -2.240  1.00  0.00           H  
HETATM  102  H49 UNL     1      -1.983  -2.174  -1.095  1.00  0.00           H  
HETATM  103  H50 UNL     1      -2.146   0.107  -2.798  1.00  0.00           H  
HETATM  104  H51 UNL     1      -4.800   3.068  -0.066  1.00  0.00           H  
HETATM  105  H52 UNL     1      -7.167   3.790  -0.340  1.00  0.00           H  
HETATM  106  H53 UNL     1      -7.685   2.239   0.342  1.00  0.00           H  
HETATM  107  H54 UNL     1      -6.474   4.429   1.632  1.00  0.00           H  
HETATM  108  H55 UNL     1      -6.588   2.730  -2.005  1.00  0.00           H  
HETATM  109  H56 UNL     1      -4.854   2.971  -3.154  1.00  0.00           H  
HETATM  110  H57 UNL     1      -7.320   0.614  -2.206  1.00  0.00           H  
HETATM  111  H58 UNL     1      -5.462   1.103  -3.806  1.00  0.00           H  
HETATM  112  H59 UNL     1      -6.577  -2.736   1.563  1.00  0.00           H  
HETATM  113  H60 UNL     1      -8.473  -4.004   1.975  1.00  0.00           H  
HETATM  114  H61 UNL     1      -7.532  -0.686   2.390  1.00  0.00           H  
HETATM  115  H62 UNL     1      -8.833  -1.580   3.989  1.00  0.00           H  
HETATM  116  H63 UNL     1      -9.697   0.059   1.959  1.00  0.00           H  
HETATM  117  H64 UNL     1     -10.955  -1.488   2.636  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   46   59
CONECT    7    8   40   60
CONECT    8    9
CONECT    9   10   38   61
CONECT   10   11   62   63
CONECT   11   12   35   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   20   69
CONECT   15   16   35   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   20   34
CONECT   19   75   76   77
CONECT   20   21   78
CONECT   21   22   79   80
CONECT   22   23   34   81
CONECT   23   24
CONECT   24   25   31   32
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   30   86
CONECT   28   29   87   88
CONECT   29   89
CONECT   30   31   90   91
CONECT   32   33   34   92
CONECT   33   93   94   95
CONECT   34   96
CONECT   35   36   37
CONECT   36   97   98   99
CONECT   37   38  100  101
CONECT   38   39  102
CONECT   39  103
CONECT   40   41
CONECT   41   42   44  104
CONECT   42   43  105  106
CONECT   43  107
CONECT   44   45   46  108
CONECT   45  109
CONECT   46   47  110
CONECT   47  111
CONECT   48   49   50  112
CONECT   49  113
CONECT   50   51   52  114
CONECT   51  115
CONECT   52   53  116
CONECT   53  117
END

HMDB0039396
     RDKit          3D
Tuberoside J
117124  0  0  0  0  0  0  0  0999 V2000
  -10.8011   -0.5196   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126   -0.7256    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358   -1.8059   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -1.8581   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0199   -0.5658   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.3782   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    0.1167   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    0.3738   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.3602   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    0.5328    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.2972    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.6658    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.1292    2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.2467    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.0731   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.6580   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.0283   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.6828   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -2.0129   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.7898    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.1312    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    0.6670    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    0.3195    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690    0.2891    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -0.5778    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    0.1963    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5420    1.3824    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887    2.2206    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5690    1.4051    1.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    2.1666   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    1.5435   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572   -0.5155   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609   -0.4700   -2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    0.1811   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.1009   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -2.5536    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.6779   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -1.0932   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -0.7708   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    1.2372    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112    2.2868   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8603    2.9806    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389    3.4656    1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    2.0457   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.4381   -2.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    0.6502   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423    0.2810   -3.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585   -2.4707    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3534   -3.6241    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2464   -1.4878    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   -2.2068    3.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5084   -0.9430    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5888   -1.7697    1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4627   -1.3326   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7067   -0.5109   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1436    0.4822   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    0.2136   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -2.5315   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -1.3751   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -0.6747    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.0447    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.8993    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.4194    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.9513    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.5103    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    1.0217    2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.1010    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.4442    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    0.7931    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -2.1269   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.5650   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    0.0437   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.2129   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.0705   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -2.6937   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.5867   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911   -1.8041   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -1.8910    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.5778    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -0.9284    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012    1.7591    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   -0.9407   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341   -1.4988    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728   -0.4057    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    0.5050    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041    1.0059   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8361    3.1233    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.4659    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8009    0.8256    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    2.9897    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254    2.7597   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -1.5568   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -1.4791   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.0650   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    0.1025   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.0296   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -3.0240    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -2.6125    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0200   -1.2770   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -2.1742   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.1070   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    3.0682   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673    3.7896   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    2.2392    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743    4.4293    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    2.7299   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    2.9706   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202    0.6142   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622    1.1025   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773   -2.7363    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729   -4.0036    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323   -0.6857    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8334   -1.5801    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    0.0594    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9545   -1.4881    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₄

Average Molecular Weight

756.9171

Monoisotopic Molecular Weight

756.429606756

IUPAC Name

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

Traditional Name

CAS Registry Number

373647-08-6

SMILES

CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1

InChI Identifier

InChI=1S/C39H64O14/c1-17-28-26(53-39(17)10-7-19(14-40)16-48-39)12-23-21-6-5-20-11-25(24(42)13-38(20,4)22(21)8-9-37(23,28)3)50-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)18(2)49-35/h17-36,40-47H,5-16H2,1-4H3

InChI Key

KWJJIZPJGGHBBX-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039396)

Biofluid or Excreta

Urine (HMDB: HMDB0039396)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039396)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039396)

Source

Endogenous

Endogenous (HMDB: HMDB0039396)

Plant

Plant (HMDB: HMDB0039396)

Animal

Animal (HMDB: HMDB0039396)

Exogenous

Food

Food (HMDB: HMDB0039396)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039396)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039396)

Cellular process

Cell signaling (HMDB: HMDB0039396)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039396)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039396)

Nutrient

Nutrient (HMDB: HMDB0039396)

Molecular messenger

Signaling molecule (HMDB: HMDB0039396)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039396)

Emulsifier (HMDB: HMDB0039396)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.37	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.89 m³·mol⁻¹	ChemAxon
Polarizability	83.46 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	266.218	31661259
DarkChem	[M-H]-	252.933	31661259
DeepCCS	[M-2H]-	306.038	30932474
DeepCCS	[M+Na]+	280.225	30932474
AllCCS	[M+H]+	263.2	32859911
AllCCS	[M+H-H2O]+	263.1	32859911
AllCCS	[M+NH4]+	263.2	32859911
AllCCS	[M+Na]+	263.2	32859911
AllCCS	[M-H]-	241.7	32859911
AllCCS	[M+Na-2H]-	246.8	32859911
AllCCS	[M+HCOO]-	252.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tuberoside J	CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1	3786.4	Standard polar	33892256
Tuberoside J	CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1	5166.5	Standard non polar	33892256
Tuberoside J	CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1	5814.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberoside J GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 10V, Positive-QTOF	splash10-001d-4100953700-a5d1b61f611ac4f8673b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 20V, Positive-QTOF	splash10-000y-2110940000-ce860c7a1350de5a4ee8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 40V, Positive-QTOF	splash10-000b-8304920100-e4aa87c78011c56952da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 10V, Negative-QTOF	splash10-0a4r-7401645900-36d74f5f271ca8f682f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 20V, Negative-QTOF	splash10-01r2-2700951300-6b0bbd62ff730e04cf34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 40V, Negative-QTOF	splash10-052b-9500710000-3e61d7a1cc1b37495967	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 10V, Positive-QTOF	splash10-0a4r-0000110900-3ab90a28d8d5aa9fc361	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 20V, Positive-QTOF	splash10-0bu1-0600954700-765cc54803c52e1cd2c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 40V, Positive-QTOF	splash10-0a4j-9507427100-e08cf0d38270c686012d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 10V, Negative-QTOF	splash10-0a4i-0000001900-7dae88d652baef7c6177	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 20V, Negative-QTOF	splash10-0a4i-2201305900-a7c467bee0cf56008e5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberoside J 40V, Negative-QTOF	splash10-0a4l-9200045100-3181e033e185a1d24aba	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018968

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752634

PDB ID

Not Available

ChEBI ID

143066

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tuberoside J (HMDB0039396)

MOL for HMDB0039396 (Tuberoside J)

3D MOL for HMDB0039396 (Tuberoside J)

3D SDF for HMDB0039396 (Tuberoside J)

3D-SDF for HMDB0039396 (Tuberoside J)

PDB for HMDB0039396 (Tuberoside J)

3D PDB for HMDB0039396 (Tuberoside J)

SMILES for HMDB0039396 (Tuberoside J)

INCHI for HMDB0039396 (Tuberoside J)

Structure for HMDB0039396 (Tuberoside J)

3D Structure for HMDB0039396 (Tuberoside J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra