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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:03 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031425

Secondary Accession Numbers

HMDB31425

Metabolite Identification

Common Name

Spinacetin 3-(2''-apiosylgentiobioside)

Description

Spinacetin 3-(2''-apiosylgentiobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Spinacetin 3-(2''-apiosylgentiobioside) is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Spinacetin 3-(2''-apiosylgentiobioside) has also been detected, but not quantified in, green vegetables. This could make spinacetin 3-(2''-apiosylgentiobioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinacetin 3-(2''-apiosylgentiobioside).

Structure

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

  Mrv0541 03191306242D          

 56 61  0  0  0  0            999 V2000
   -3.9777    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    1.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    6.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    4.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1198   -0.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4053    0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4053    0.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1198    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1198    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -1.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6921   -2.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9777   -2.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2632   -2.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2632   -1.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5487   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    1.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7612    1.4969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0938    1.0120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3091    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    2.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 31  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  1  0  0  0
 28 27  1  0  0  0  0
 27 33  1  6  0  0  0
 28 29  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 29 52  1  6  0  0  0
 30 31  1  1  0  0  0
 32 35  1  0  0  0  0
 41 35  1  1  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 43  1  1  0  0  0
 39 38  1  0  0  0  0
 38 44  1  6  0  0  0
 39 40  1  0  0  0  0
 39 45  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  6  0  0  0
 43 46  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
M  END

HMDB0031425
     RDKit          3D
Spinacetin 3-(2''-apiosylgentiobioside)
 98103  0  0  0  0  0  0  0  0999 V2000
   -7.2243   -1.0079   -4.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -0.6092   -4.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -0.5312   -4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.8393   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.7743   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.1630   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.6492   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.0662    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518   -2.5368    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -2.9818    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456   -3.4704    3.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -2.9556    3.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523   -3.4072    4.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -4.7539    5.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -2.4726    3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.4735    4.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.0205    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.5357    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.4836    2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.0791    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.6459   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -0.2066   -0.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9912   -0.5366    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.5494    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841   -0.9952    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.9905    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -1.3899    1.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5478   -0.4633    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7807   -0.7792    1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6404    0.4763    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    0.2423    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -1.2266   -0.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8248   -1.3924   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -2.4619   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7572   -2.2521   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -2.7049    1.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9050   -3.3441    1.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.7871   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467    0.6526   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.2764   -1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    2.5070   -1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    1.2467   -0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6461    1.9776   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    3.0474   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3507    2.9880    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    4.2529    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    5.2419   -0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0928    5.6097    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    6.4419   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    7.1925   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    4.3961   -0.9185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4289    4.9131   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -0.3819   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -0.0560   -4.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -0.1350   -4.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    0.1946   -6.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -1.2020   -4.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505   -0.3351   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087   -2.0022   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -1.1531   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -2.5481    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -3.5224    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268   -5.4327    4.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -5.1000    4.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -4.8096    6.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -2.2028    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.7938   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -1.2535   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.2420    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -1.9844    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -1.6157    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -1.5319    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    0.9062    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.2907    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -0.1725    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -0.3800   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -0.7412   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -3.3750   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -3.1199   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -3.3894    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -4.3420    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.5025    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    1.3642   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5094   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    2.5626   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    1.7179    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    3.0343    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    4.4752    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    4.4319   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    5.1532    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    6.1372   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    7.0855   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    7.7909   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    4.4757   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    5.6095   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.3148   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.2614   -4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.1343   -6.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 56 98  1  0
M  END

  Mrv0541 03191306242D          

 56 61  0  0  0  0            999 V2000
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   -1.1198    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5487   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -1.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2632   -1.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5487   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1211   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3091    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2132    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 31  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  1  0  0  0
 28 27  1  0  0  0  0
 27 33  1  6  0  0  0
 28 29  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 29 52  1  6  0  0  0
 30 31  1  1  0  0  0
 32 35  1  0  0  0  0
 41 35  1  1  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 43  1  1  0  0  0
 39 38  1  0  0  0  0
 38 44  1  6  0  0  0
 39 40  1  0  0  0  0
 39 45  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  6  0  0  0
 43 46  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031425

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16-,17-,19-,20-,23+,24+,25-,29-,30+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
NVYWCFHFPXGDKS-CWKIFMPXSA-N

> <FORMULA>
C34H42O22

> <MOLECULAR_WEIGHT>
802.6841

> <EXACT_MASS>
802.216773028

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
75.69753260097853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-3.2039472113333325

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.928238714252894

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957613727546949

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003

> <JCHEM_REFRACTIVITY>
179.30450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031425
     RDKit          3D
Spinacetin 3-(2''-apiosylgentiobioside)
 98103  0  0  0  0  0  0  0  0999 V2000
   -7.2243   -1.0079   -4.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -0.6092   -4.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -0.5312   -4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.8393   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.7743   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.1630   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.6492   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.0662    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518   -2.5368    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -2.9818    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456   -3.4704    3.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -2.9556    3.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523   -3.4072    4.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -4.7539    5.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -2.4726    3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.4735    4.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.0205    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.5357    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.4836    2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.0791    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.6459   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -0.2066   -0.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9912   -0.5366    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.5494    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841   -0.9952    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.9905    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -1.3899    1.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5478   -0.4633    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7807   -0.7792    1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6404    0.4763    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    0.2423    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -1.2266   -0.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8248   -1.3924   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -2.4619   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7572   -2.2521   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -2.7049    1.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9050   -3.3441    1.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.7871   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467    0.6526   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.2764   -1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    2.5070   -1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    1.2467   -0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6461    1.9776   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    3.0474   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3507    2.9880    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    4.2529    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    5.2419   -0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0928    5.6097    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    6.4419   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    7.1925   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    4.3961   -0.9185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4289    4.9131   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -0.3819   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -0.0560   -4.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -0.1350   -4.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    0.1946   -6.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -1.2020   -4.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505   -0.3351   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087   -2.0022   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -1.1531   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -2.5481    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -3.5224    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268   -5.4327    4.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -5.1000    4.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -4.8096    6.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -2.2028    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.7938   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -1.2535   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.2420    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -1.9844    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -1.6157    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -1.5319    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    0.9062    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.2907    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -0.1725    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -0.3800   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -0.7412   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -3.3750   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -3.1199   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -3.3894    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -4.3420    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.5025    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    1.3642   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5094   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    2.5626   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    1.7179    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    3.0343    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    4.4752    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    4.4319   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    5.1532    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    6.1372   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    7.0855   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    7.7909   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    4.4757   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    5.6095   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.3148   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.2614   -4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.1343   -6.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 10 12  2  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 15 17  2  0
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 18 19  2  0
 18 20  1  0
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 46 47  1  0
 47 48  1  1
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 49 50  1  0
 47 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
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 55  3  1  0
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 31 75  1  0
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 36 80  1  6
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 46 88  1  0
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 48 90  1  0
 49 91  1  0
 49 92  1  0
 50 93  1  0
 51 94  1  6
 52 95  1  0
 53 96  1  0
 54 97  1  0
 56 98  1  0
M  END

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  C   UNK     0      -7.425   6.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.759   6.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.759   4.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.425   3.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.091   4.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.091   6.215   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.758   6.985   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.758   3.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.424   4.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.424   6.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.090   6.985   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.757   9.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.090   8.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.757   6.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.577   6.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.577   8.525   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.092   6.985   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -10.092   3.905   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.092   2.365   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.425   2.365   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.758   2.365   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.757  10.835   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.577  11.605   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.911   9.295   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.424   1.595   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.424   0.055   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.090  -0.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.757   0.055   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.757   1.595   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.090   2.365   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.090   3.905   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.758  -0.715   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.090  -2.255   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.577  -0.715   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.758  -2.255   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.425  -2.255   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.759  -3.025   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.759  -4.565   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.425  -5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.091  -4.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.091  -3.025   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.758  -5.335   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.092  -2.255   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.092  -5.335   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.425  -6.875   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.426  -3.025   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.518   0.424   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.058   0.424   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.533   1.889   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.288   2.794   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.042   1.889   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.577   2.365   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.288   4.334   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.998   2.365   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.774   3.410   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.318   3.871   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10   31                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   22                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   24                                                  
CONECT   17    2                                                            
CONECT   18    3   19                                                       
CONECT   19   18                                                            
CONECT   20    4                                                            
CONECT   21    8                                                            
CONECT   22   12   23                                                       
CONECT   23   22                                                            
CONECT   24   16                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   52                                                  
CONECT   30   25   29   31                                                  
CONECT   31    9   30                                                       
CONECT   32   26   35                                                       
CONECT   33   27                                                            
CONECT   34   28                                                            
CONECT   35   32   41                                                       
CONECT   36   37   41                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   35   36   40                                                  
CONECT   42   40                                                            
CONECT   43   37   46                                                       
CONECT   44   38                                                            
CONECT   45   39                                                            
CONECT   46   43                                                            
CONECT   47   48   51                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54   55                                             
CONECT   50   49   51   53                                                  
CONECT   51   47   50   52                                                  
CONECT   52   29   51                                                       
CONECT   53   50                                                            
CONECT   54   49   56                                                       
CONECT   55   49                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0031425
HETATM    1  C1  UNL     1      -7.224  -1.008  -4.035  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.028  -0.609  -4.650  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.807  -0.531  -4.010  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.640  -0.839  -2.681  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.431  -0.774  -2.007  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.388  -1.163  -0.604  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.555  -1.649  -0.144  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.784  -2.066   1.055  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.052  -2.537   1.358  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.298  -2.982   2.638  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.546  -3.470   3.024  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.305  -2.956   3.582  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.552  -3.407   4.881  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.354  -4.754   5.273  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.018  -2.473   3.255  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.092  -2.473   4.226  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.747  -2.020   1.978  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.539  -1.536   1.571  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.588  -1.484   2.378  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.320  -1.079   0.229  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.141  -0.646  -0.008  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.064  -0.207  -0.250  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.991  -0.537   0.822  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.242  -0.549   0.259  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.284  -0.995   1.256  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.566  -0.991   0.650  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.557  -1.390   1.534  1.00  0.00           C  
HETATM   28  O10 UNL     1       6.548  -0.463   1.731  1.00  0.00           O  
HETATM   29  C19 UNL     1       7.781  -0.779   1.212  1.00  0.00           C  
HETATM   30  C20 UNL     1       8.640   0.476   1.247  1.00  0.00           C  
HETATM   31  O11 UNL     1       9.907   0.242   0.746  1.00  0.00           O  
HETATM   32  C21 UNL     1       7.622  -1.227  -0.223  1.00  0.00           C  
HETATM   33  O12 UNL     1       8.825  -1.392  -0.877  1.00  0.00           O  
HETATM   34  C22 UNL     1       6.792  -2.462  -0.286  1.00  0.00           C  
HETATM   35  O13 UNL     1       5.757  -2.252  -1.231  1.00  0.00           O  
HETATM   36  C23 UNL     1       6.110  -2.705   1.035  1.00  0.00           C  
HETATM   37  O14 UNL     1       6.905  -3.344   1.959  1.00  0.00           O  
HETATM   38  C24 UNL     1       2.708   0.787  -0.273  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.947   0.653  -0.841  1.00  0.00           O  
HETATM   40  C25 UNL     1       1.670   1.276  -1.298  1.00  0.00           C  
HETATM   41  O16 UNL     1       1.972   2.507  -1.807  1.00  0.00           O  
HETATM   42  C26 UNL     1       0.349   1.247  -0.504  1.00  0.00           C  
HETATM   43  O17 UNL     1      -0.646   1.978  -1.083  1.00  0.00           O  
HETATM   44  C27 UNL     1      -1.031   3.047  -0.286  1.00  0.00           C  
HETATM   45  O18 UNL     1      -2.351   2.988   0.125  1.00  0.00           O  
HETATM   46  C28 UNL     1      -2.860   4.253   0.238  1.00  0.00           C  
HETATM   47  C29 UNL     1      -1.767   5.242  -0.043  1.00  0.00           C  
HETATM   48  O19 UNL     1      -1.093   5.610   1.119  1.00  0.00           O  
HETATM   49  C30 UNL     1      -2.232   6.442  -0.812  1.00  0.00           C  
HETATM   50  O20 UNL     1      -1.100   7.192  -1.150  1.00  0.00           O  
HETATM   51  C31 UNL     1      -0.831   4.396  -0.918  1.00  0.00           C  
HETATM   52  O21 UNL     1       0.429   4.913  -0.714  1.00  0.00           O  
HETATM   53  C32 UNL     1      -2.326  -0.382  -2.687  1.00  0.00           C  
HETATM   54  C33 UNL     1      -2.463  -0.056  -4.058  1.00  0.00           C  
HETATM   55  C34 UNL     1      -3.678  -0.135  -4.685  1.00  0.00           C  
HETATM   56  O22 UNL     1      -3.765   0.195  -6.035  1.00  0.00           O  
HETATM   57  H1  UNL     1      -8.030  -1.202  -4.745  1.00  0.00           H  
HETATM   58  H2  UNL     1      -7.551  -0.335  -3.225  1.00  0.00           H  
HETATM   59  H3  UNL     1      -7.009  -2.002  -3.541  1.00  0.00           H  
HETATM   60  H4  UNL     1      -5.561  -1.153  -2.165  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.820  -2.548   0.598  1.00  0.00           H  
HETATM   62  H6  UNL     1      -8.334  -3.522   2.386  1.00  0.00           H  
HETATM   63  H7  UNL     1      -6.127  -5.433   4.885  1.00  0.00           H  
HETATM   64  H8  UNL     1      -4.382  -5.100   4.837  1.00  0.00           H  
HETATM   65  H9  UNL     1      -5.204  -4.810   6.373  1.00  0.00           H  
HETATM   66  H10 UNL     1      -2.177  -2.203   4.245  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.564  -0.794  -1.107  1.00  0.00           H  
HETATM   68  H12 UNL     1       2.254  -1.254  -0.604  1.00  0.00           H  
HETATM   69  H13 UNL     1       3.338  -0.242   2.067  1.00  0.00           H  
HETATM   70  H14 UNL     1       3.044  -1.984   1.685  1.00  0.00           H  
HETATM   71  H15 UNL     1       5.028  -1.616   2.507  1.00  0.00           H  
HETATM   72  H16 UNL     1       8.353  -1.532   1.825  1.00  0.00           H  
HETATM   73  H17 UNL     1       8.731   0.906   2.255  1.00  0.00           H  
HETATM   74  H18 UNL     1       8.159   1.291   0.630  1.00  0.00           H  
HETATM   75  H19 UNL     1      10.517  -0.172   1.397  1.00  0.00           H  
HETATM   76  H20 UNL     1       7.069  -0.380  -0.724  1.00  0.00           H  
HETATM   77  H21 UNL     1       8.920  -0.741  -1.647  1.00  0.00           H  
HETATM   78  H22 UNL     1       7.335  -3.375  -0.632  1.00  0.00           H  
HETATM   79  H23 UNL     1       5.297  -3.120  -1.321  1.00  0.00           H  
HETATM   80  H24 UNL     1       5.254  -3.389   0.834  1.00  0.00           H  
HETATM   81  H25 UNL     1       6.740  -4.342   1.948  1.00  0.00           H  
HETATM   82  H26 UNL     1       2.698   1.502   0.580  1.00  0.00           H  
HETATM   83  H27 UNL     1       4.544   1.364  -0.450  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.537   0.509  -2.093  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.604   2.563  -2.741  1.00  0.00           H  
HETATM   86  H30 UNL     1       0.596   1.718   0.488  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.412   3.034   0.638  1.00  0.00           H  
HETATM   88  H32 UNL     1      -3.345   4.475   1.211  1.00  0.00           H  
HETATM   89  H33 UNL     1      -3.666   4.432  -0.539  1.00  0.00           H  
HETATM   90  H34 UNL     1      -1.479   5.153   1.937  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.723   6.137  -1.737  1.00  0.00           H  
HETATM   92  H36 UNL     1      -2.839   7.085  -0.148  1.00  0.00           H  
HETATM   93  H37 UNL     1      -0.880   7.791  -0.368  1.00  0.00           H  
HETATM   94  H38 UNL     1      -1.187   4.476  -1.948  1.00  0.00           H  
HETATM   95  H39 UNL     1       0.598   5.609  -1.393  1.00  0.00           H  
HETATM   96  H40 UNL     1      -1.359  -0.315  -2.276  1.00  0.00           H  
HETATM   97  H41 UNL     1      -1.558   0.261  -4.599  1.00  0.00           H  
HETATM   98  H42 UNL     1      -4.652   0.134  -6.506  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   55
CONECT    4    5   60
CONECT    5    6   53   53
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   61
CONECT   10   11   12   12
CONECT   11   62
CONECT   12   13   15
CONECT   13   14
CONECT   14   63   64   65
CONECT   15   16   17   17
CONECT   16   66
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   42   67
CONECT   23   24
CONECT   24   25   38   68
CONECT   25   26   69   70
CONECT   26   27
CONECT   27   28   36   71
CONECT   28   29
CONECT   29   30   32   72
CONECT   30   31   73   74
CONECT   31   75
CONECT   32   33   34   76
CONECT   33   77
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   80
CONECT   37   81
CONECT   38   39   40   82
CONECT   39   83
CONECT   40   41   42   84
CONECT   41   85
CONECT   42   43   86
CONECT   43   44
CONECT   44   45   51   87
CONECT   45   46
CONECT   46   47   88   89
CONECT   47   48   49   51
CONECT   48   90
CONECT   49   50   91   92
CONECT   50   93
CONECT   51   52   94
CONECT   52   95
CONECT   53   54   96
CONECT   54   55   55   97
CONECT   55   56
CONECT   56   98
END

HMDB0031425
     RDKit          3D
Spinacetin 3-(2''-apiosylgentiobioside)
 98103  0  0  0  0  0  0  0  0999 V2000
   -7.2243   -1.0079   -4.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -0.6092   -4.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -0.5312   -4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.8393   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.7743   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.1630   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.6492   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.0662    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518   -2.5368    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -2.9818    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456   -3.4704    3.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -2.9556    3.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523   -3.4072    4.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -4.7539    5.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -2.4726    3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.4735    4.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.0205    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.5357    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.4836    2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.0791    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.6459   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -0.2066   -0.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9912   -0.5366    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.5494    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841   -0.9952    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.9905    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -1.3899    1.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5478   -0.4633    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7807   -0.7792    1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6404    0.4763    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    0.2423    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -1.2266   -0.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8248   -1.3924   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -2.4619   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7572   -2.2521   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -2.7049    1.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9050   -3.3441    1.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.7871   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467    0.6526   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.2764   -1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    2.5070   -1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    1.2467   -0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6461    1.9776   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    3.0474   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3507    2.9880    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    4.2529    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    5.2419   -0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0928    5.6097    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    6.4419   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    7.1925   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    4.3961   -0.9185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4289    4.9131   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -0.3819   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -0.0560   -4.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -0.1350   -4.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    0.1946   -6.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -1.2020   -4.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505   -0.3351   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087   -2.0022   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -1.1531   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -2.5481    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -3.5224    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268   -5.4327    4.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -5.1000    4.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -4.8096    6.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -2.2028    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.7938   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -1.2535   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.2420    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -1.9844    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -1.6157    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -1.5319    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    0.9062    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.2907    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -0.1725    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -0.3800   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -0.7412   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -3.3750   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -3.1199   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -3.3894    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -4.3420    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.5025    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    1.3642   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5094   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    2.5626   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    1.7179    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    3.0343    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    4.4752    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    4.4319   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    5.1532    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    6.1372   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    7.0855   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    7.7909   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    4.4757   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    5.6095   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.3148   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.2614   -4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.1343   -6.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 24 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 47 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
 20  6  2  0
 42 22  1  0
 51 44  1  0
 17  8  1  0
 36 27  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
 11 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 22 67  1  6
 24 68  1  6
 25 69  1  0
 25 70  1  0
 27 71  1  1
 29 72  1  1
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 34 78  1  6
 35 79  1  0
 36 80  1  6
 37 81  1  0
 38 82  1  1
 39 83  1  0
 40 84  1  6
 41 85  1  0
 42 86  1  1
 44 87  1  1
 46 88  1  0
 46 89  1  0
 48 90  1  0
 49 91  1  0
 49 92  1  0
 50 93  1  0
 51 94  1  6
 52 95  1  0
 53 96  1  0
 54 97  1  0
 56 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside	HMDB
Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside	HMDB

Chemical Formula

C₃₄H₄₂O₂₂

Average Molecular Weight

802.6841

Monoisotopic Molecular Weight

802.216773028

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16-,17-,19-,20-,23+,24+,25-,29-,30+,31-,32+,33+,34-/m1/s1

InChI Key

NVYWCFHFPXGDKS-CWKIFMPXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Tetrahydrofuran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031425)
Cytoplasm (HMDB: HMDB0031425)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031425)

Source

Endogenous

Endogenous (HMDB: HMDB0031425)

Plant

Plant (HMDB: HMDB0031425)

Exogenous

Food

Food (HMDB: HMDB0031425)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0031425)

Process

Not Available

Role

Not Available

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	7.33 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-3.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	342.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	179.3 m³·mol⁻¹	ChemAxon
Polarizability	75.7 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	249.017	30932474
DeepCCS	[M-H]-	247.293	30932474
DeepCCS	[M-2H]-	281.352	30932474
DeepCCS	[M+Na]+	255.301	30932474
AllCCS	[M+H]+	258.9	32859911
AllCCS	[M+H-H2O]+	258.7	32859911
AllCCS	[M+NH4]+	259.0	32859911
AllCCS	[M+Na]+	259.1	32859911
AllCCS	[M-H]-	261.9	32859911
AllCCS	[M+Na-2H]-	266.0	32859911
AllCCS	[M+HCOO]-	270.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin 3-(2''-apiosylgentiobioside)	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5723.9	Standard polar	33892256
Spinacetin 3-(2''-apiosylgentiobioside)	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5874.0	Standard non polar	33892256
Spinacetin 3-(2''-apiosylgentiobioside)	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	6791.6	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 - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) , negative-QTOF	splash10-0ufu-0019000040-b6ff6383891307c92ca6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) , positive-QTOF	splash10-0002-0009000000-c0b033859b02eb4dae9f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 10V, Positive-QTOF	splash10-0f72-0208009520-a6ed1e4ad7bbbc32bc22	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 20V, Positive-QTOF	splash10-0002-0109014000-9e664805b064defbbf7d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 40V, Positive-QTOF	splash10-000t-1309001000-dc653b1ab1ed212ee326	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 10V, Negative-QTOF	splash10-0f6t-1905026530-a6d34b7fbab717659a01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 20V, Negative-QTOF	splash10-00mk-1906003300-2f41dad165d2d8a279cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 40V, Negative-QTOF	splash10-0002-2926000000-c3e61ac091ad1a63e92e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 10V, Positive-QTOF	splash10-0002-0009000020-d59d7b5aff3718ed065e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 20V, Positive-QTOF	splash10-0udk-0009000090-72c0ba28f68f35b5b7cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 10V, Negative-QTOF	splash10-0udi-0000000090-e64e7f6782cd017428eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 20V, Negative-QTOF	splash10-0udi-0005000090-f9b93bb8f66174c4b9e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-apiosylgentiobioside) 40V, Negative-QTOF	splash10-0006-0009000000-eb6c817751ef9ca35360	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75411897

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Spinacetin 3-(2''-apiosylgentiobioside) (HMDB0031425)

MOL for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

3D MOL for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

3D SDF for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

3D-SDF for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

PDB for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

3D PDB for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

SMILES for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

INCHI for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

Structure for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

3D Structure for HMDB0031425 (Spinacetin 3-(2''-apiosylgentiobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra