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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:14:38 UTC

Update Date

2021-09-24 11:14:38 UTC

HMDB ID

HMDB0304629

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sphaerobioside acetate

Description

4-(5-hydroxy-4-oxo-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 4-(5-hydroxy-4-oxo-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetate.

Structure

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


  Mrv1652309272007372D          

 62 66  0  0  0  0            999 V2000
 2493.7943 2503.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2504.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3653 2503.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2505.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3653 2502.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2490.9364 2502.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2501.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3653 2501.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3653 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2500.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2500.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2232 2502.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6522 2500.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0811 2500.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6535 2500.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3679 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0824 2500.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3679 2501.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.7943 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5088 2500.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9377 2499.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6522 2498.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3666 2499.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6522 2497.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9377 2497.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9377 2496.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6522 2496.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2232 2496.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2497.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5088 2496.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.7943 2496.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.7943 2495.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2496.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5088 2499.2333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2495.2232 2498.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2495.2232 2497.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2494.5088 2497.5832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2493.7943 2497.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2493.7943 2498.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.7943 2502.9458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2493.0798 2502.5333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2493.0798 2501.7082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2493.7943 2501.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2494.5088 2501.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5088 2502.5333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.0811 2502.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0811 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7956 2501.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7956 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9390 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2245 2501.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5101 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5101 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2245 2500.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9390 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3666 2501.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6522 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9377 2501.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9377 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6522 2502.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3666 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 35 40  1  0  0  0  0
 39 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 50  1  0  0  0  0
 39 30  1  6  0  0  0
 38 31  1  1  0  0  0
 37 26  1  6  0  0  0
 36 22  1  6  0  0  0
 35 21  1  1  0  0  0
 46 13  1  6  0  0  0
 44 20  1  6  0  0  0
 43  9  1  1  0  0  0
 42  5  1  6  0  0  0
 41  1  1  1  0  0  0
 48 15  2  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 51  1  0  0  0  0
 56 16  1  0  0  0  0
 49 53  1  0  0  0  0
 57 48  1  0  0  0  0
 47 62  1  0  0  0  0
 13 60  1  0  0  0  0
 58 14  1  0  0  0  0
 57 62  1  0  0  0  0
 58 57  2  0  0  0  0
 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
M  END

HMDB0304629
     RDKit          3D
Sphaerobioside acetate
106110  0  0  0  0  0  0  0  0999 V2000
   13.6337    5.7141   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3907    4.9073   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    4.9878   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    4.0986    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    3.2991    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175    1.9653    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.1350    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788    1.5721    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    0.6804    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.5176    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -1.3324    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -1.0736    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -1.9764    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.7264    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -2.6461    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.6117    0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0555   -1.8862    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.5323    0.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9409   -0.6579    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.2797    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    0.5777    1.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0645   -0.1629    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    0.5718    1.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0729    1.1670    3.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    1.5789    0.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8977    1.3382    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    2.2591    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2953    2.0049   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953    3.3579    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.5566   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8688    2.4929   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    1.9995   -2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    2.9038   -3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    0.7695   -3.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    1.8106    0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4098    2.9699    0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    4.1663    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    5.3230    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    4.2681   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -2.7347   -0.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0341   -2.3835   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -2.7678   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -2.4028   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712   -3.4447    0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -3.6986   -0.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7288   -4.8932   -1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -5.3009   -2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -6.5411   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -4.5818   -3.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -3.9158   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1258   -4.8636   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -6.0394   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -7.1024   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -6.2180    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -0.5871   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    0.3619   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    1.4970   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    0.1066    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    0.9534    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    2.0239   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802    2.9003    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.7341    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4100    6.7957   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1576    5.6724   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2764    5.3184    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831    1.5905   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989    0.0984   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -0.7388    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -2.9004    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -2.0020   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -0.9323   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.1397    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.2946    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.8234    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071   -0.1820    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250    1.6461    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319    1.8591    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    0.3138    3.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5482    2.5975    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3938    2.5823   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4184    0.9354   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0742    2.3776    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5148   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    2.8698   -4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    3.9153   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270    2.5415   -4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    1.9674   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    5.8651    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    6.0949    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    4.9876    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -3.3291    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -2.0004   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -1.6777   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -3.3055   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -3.1823   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -6.8395   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -6.4207   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -7.3961   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -4.3027    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.9837   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -6.9846   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -8.1033   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.3403   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.2302   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962    3.2485    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    4.7564    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
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 25 26  1  0
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 53100  1  0
 53101  1  0
 53102  1  0
 55103  1  0
 57104  1  0
 61105  1  0
 62106  1  0
M  END


  Mrv1652309272007372D          

 62 66  0  0  0  0            999 V2000
 2493.7943 2503.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2504.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2493.0798 2505.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3653 2502.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2490.9364 2502.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2501.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3653 2501.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3653 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2500.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2500.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2501.6535 2500.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2493.0798 2501.7082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 2494.5088 2501.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5088 2502.5333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 2498.7956 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9390 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2245 2501.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5101 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5101 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2245 2500.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9390 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3666 2501.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2496.6522 2502.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3666 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 35 40  1  0  0  0  0
 39 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 50  1  0  0  0  0
 39 30  1  6  0  0  0
 38 31  1  1  0  0  0
 37 26  1  6  0  0  0
 36 22  1  6  0  0  0
 35 21  1  1  0  0  0
 46 13  1  6  0  0  0
 44 20  1  6  0  0  0
 43  9  1  1  0  0  0
 42  5  1  6  0  0  0
 41  1  1  1  0  0  0
 48 15  2  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 51  1  0  0  0  0
 56 16  1  0  0  0  0
 49 53  1  0  0  0  0
 57 48  1  0  0  0  0
 47 62  1  0  0  0  0
 13 60  1  0  0  0  0
 58 14  1  0  0  0  0
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 58 57  2  0  0  0  0
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 60 59  2  0  0  0  0
 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304629

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31+,34-,35+,36+,37-,38+,39+,40+,41+/m0/s1

> <INCHI_KEY>
YZCUKNHEZJTCLY-VFERETTOSA-N

> <FORMULA>
C41H44O21

> <MOLECULAR_WEIGHT>
872.782

> <EXACT_MASS>
872.237508437

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.34515357421216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.642457375333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.281960076256137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8523353217605023

> <JCHEM_POLAR_SURFACE_AREA>
267.54999999999995

> <JCHEM_REFRACTIVITY>
198.7573999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304629
     RDKit          3D
Sphaerobioside acetate
106110  0  0  0  0  0  0  0  0999 V2000
   13.6337    5.7141   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3907    4.9073   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    4.9878   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    4.0986    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    3.2991    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175    1.9653    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.1350    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788    1.5721    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    0.6804    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.5176    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -1.3324    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -1.0736    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -1.9764    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.7264    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -2.6461    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.6117    0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0555   -1.8862    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.5323    0.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9409   -0.6579    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.2797    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    0.5777    1.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0645   -0.1629    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    0.5718    1.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0729    1.1670    3.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    1.5789    0.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8977    1.3382    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    2.2591    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2953    2.0049   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953    3.3579    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.5566   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8688    2.4929   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    1.9995   -2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    2.9038   -3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    0.7695   -3.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    1.8106    0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4098    2.9699    0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    4.1663    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    5.3230    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    4.2681   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -2.7347   -0.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0341   -2.3835   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -2.7678   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -2.4028   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712   -3.4447    0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -3.6986   -0.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7288   -4.8932   -1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -5.3009   -2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -6.5411   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2298    0.1066    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    0.9534    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    2.0239   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802    2.9003    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.7341    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1576    5.6724   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2764    5.3184    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1110    5.8651    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    6.0949    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1616   -3.3291    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7360   -3.1823   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -6.8395   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -6.4207   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -7.3961   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2704   -6.9837   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5962    3.2485    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    4.7564    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    4655.0834673.705   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    4653.7494674.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4652.4154673.705   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4653.7494676.015   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    4652.4154672.165   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    4651.0824671.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4649.7484672.165   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4651.0824669.855   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4652.4154669.085   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    4652.4154667.545   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4651.0824666.775   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4653.7494666.775   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4657.7504672.165   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4660.4174667.545   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4663.0854667.545   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4669.7534666.775   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    4671.0874667.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4672.4204666.775   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    4671.0874669.085   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    4655.0834667.545   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    4656.4164666.775   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    4659.0844665.235   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    4660.4174664.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4661.7514665.235   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    4660.4174662.925   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    4659.0844662.155   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0    4659.0844660.615   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4660.4174659.845   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    4657.7504659.845   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    4653.7494662.155   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    4656.4164660.615   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0    4655.0834659.845   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4655.0834658.305   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    4653.7494660.615   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    4656.4164665.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4657.7504664.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4657.7504662.925   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4656.4164662.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4655.0834662.925   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0    4655.0834664.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0    4655.0834672.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4653.7494671.395   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4653.7494669.855   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4655.0834669.085   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0    4656.4164669.855   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0    4656.4164671.395   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0    4663.0854672.165   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0    4663.0854669.085   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    4664.4184669.855   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    4664.4184671.395   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    4668.4194669.085   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    4667.0864669.855   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    4665.7524669.085   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    4665.7524667.545   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    4667.0864666.775   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4668.4194667.545   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    4661.7514669.855   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    4660.4174669.085   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    4659.0844669.855   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    4659.0844671.395   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    4660.4174672.165   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    4661.7514671.395   0.000  0.00  0.00           C+0
CONECT    1    2   41                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6   42                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10   43                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   46   60                                                       
CONECT   14   58                                                            
CONECT   15   48                                                            
CONECT   16   17   56                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   21   44                                                       
CONECT   21   20   35                                                       
CONECT   22   23   36                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   27   37                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   39                                                            
CONECT   31   32   38                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   36   40   21                                                  
CONECT   36   35   37   22                                                  
CONECT   37   36   38   26                                                  
CONECT   38   37   39   31                                                  
CONECT   39   38   40   30                                                  
CONECT   40   35   39                                                       
CONECT   41   42   46    1                                                  
CONECT   42   41   43    5                                                  
CONECT   43   42   44    9                                                  
CONECT   44   43   45   20                                                  
CONECT   45   44   46                                                       
CONECT   46   41   45   13                                                  
CONECT   47   50   62                                                       
CONECT   48   49   15   57                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   47                                                       
CONECT   51   52   56                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   49                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   16                                                  
CONECT   57   48   62   58                                                  
CONECT   58   14   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   13   59   61                                                  
CONECT   61   60   62                                                       
CONECT   62   47   57   61                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

COMPND    HMDB0304629
HETATM    1  C1  UNL     1      13.634   5.714  -0.490  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.391   4.907  -0.562  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.675   4.988  -1.585  1.00  0.00           O  
HETATM    4  O2  UNL     1      12.056   4.099   0.479  1.00  0.00           O  
HETATM    5  C3  UNL     1      10.927   3.299   0.523  1.00  0.00           C  
HETATM    6  C4  UNL     1      11.018   1.965   0.123  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.917   1.135   0.154  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.679   1.572   0.577  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.531   0.680   0.641  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.642  -0.518   1.335  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.621  -1.332   1.430  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.437  -1.074   0.880  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.407  -1.976   1.021  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.195  -1.726   0.464  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.172  -2.646   0.622  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.907  -2.612   0.070  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.055  -1.886   0.948  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.099  -1.532   0.231  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.941  -0.658   1.096  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.050  -0.280   0.418  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.919   0.578   1.011  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.064  -0.163   1.298  1.00  0.00           O  
HETATM   23  C16 UNL     1      -6.162   0.572   1.660  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.073   1.167   3.050  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.596   1.579   0.639  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.898   1.338   0.144  1.00  0.00           O  
HETATM   27  C19 UNL     1      -8.922   2.259   0.250  1.00  0.00           C  
HETATM   28  C20 UNL     1     -10.295   2.005  -0.272  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.695   3.358   0.808  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.567   1.557  -0.479  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.869   2.493  -1.489  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.096   1.999  -2.784  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.423   2.904  -3.932  1.00  0.00           C  
HETATM   34  O11 UNL     1      -6.034   0.770  -3.045  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.233   1.811   0.199  1.00  0.00           C  
HETATM   36  O12 UNL     1      -4.410   2.970   0.962  1.00  0.00           O  
HETATM   37  C25 UNL     1      -3.795   4.166   0.736  1.00  0.00           C  
HETATM   38  C26 UNL     1      -4.062   5.323   1.614  1.00  0.00           C  
HETATM   39  O13 UNL     1      -3.015   4.268  -0.210  1.00  0.00           O  
HETATM   40  C27 UNL     1      -1.860  -2.735  -0.190  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.034  -2.383  -0.866  1.00  0.00           O  
HETATM   42  C28 UNL     1      -4.297  -2.768  -0.421  1.00  0.00           C  
HETATM   43  C29 UNL     1      -5.534  -2.403  -1.131  1.00  0.00           C  
HETATM   44  O15 UNL     1      -4.371  -3.445   0.617  1.00  0.00           O  
HETATM   45  C30 UNL     1      -0.991  -3.699  -0.989  1.00  0.00           C  
HETATM   46  O16 UNL     1      -1.729  -4.893  -1.147  1.00  0.00           O  
HETATM   47  C31 UNL     1      -2.070  -5.301  -2.424  1.00  0.00           C  
HETATM   48  C32 UNL     1      -2.841  -6.541  -2.692  1.00  0.00           C  
HETATM   49  O17 UNL     1      -1.706  -4.582  -3.398  1.00  0.00           O  
HETATM   50  C33 UNL     1       0.268  -3.916  -0.188  1.00  0.00           C  
HETATM   51  O18 UNL     1       1.126  -4.864  -0.792  1.00  0.00           O  
HETATM   52  C34 UNL     1       1.380  -6.039  -0.107  1.00  0.00           C  
HETATM   53  C35 UNL     1       2.267  -7.102  -0.646  1.00  0.00           C  
HETATM   54  O19 UNL     1       0.836  -6.218   1.023  1.00  0.00           O  
HETATM   55  C36 UNL     1       2.970  -0.587  -0.242  1.00  0.00           C  
HETATM   56  C37 UNL     1       4.002   0.362  -0.405  1.00  0.00           C  
HETATM   57  O20 UNL     1       3.738   1.497  -1.122  1.00  0.00           O  
HETATM   58  C38 UNL     1       5.230   0.107   0.161  1.00  0.00           C  
HETATM   59  C39 UNL     1       6.305   0.953   0.068  1.00  0.00           C  
HETATM   60  O21 UNL     1       6.205   2.024  -0.552  1.00  0.00           O  
HETATM   61  C40 UNL     1       8.580   2.900   0.977  1.00  0.00           C  
HETATM   62  C41 UNL     1       9.688   3.734   0.945  1.00  0.00           C  
HETATM   63  H1  UNL     1      13.410   6.796  -0.333  1.00  0.00           H  
HETATM   64  H2  UNL     1      14.158   5.672  -1.488  1.00  0.00           H  
HETATM   65  H3  UNL     1      14.276   5.318   0.319  1.00  0.00           H  
HETATM   66  H4  UNL     1      11.983   1.591  -0.217  1.00  0.00           H  
HETATM   67  H5  UNL     1       9.999   0.098  -0.163  1.00  0.00           H  
HETATM   68  H6  UNL     1       8.602  -0.739   1.786  1.00  0.00           H  
HETATM   69  H7  UNL     1       4.570  -2.900   1.588  1.00  0.00           H  
HETATM   70  H8  UNL     1       0.922  -2.002  -0.873  1.00  0.00           H  
HETATM   71  H9  UNL     1      -0.798  -0.932  -0.663  1.00  0.00           H  
HETATM   72  H10 UNL     1      -1.337   0.140   1.547  1.00  0.00           H  
HETATM   73  H11 UNL     1      -2.270  -1.295   1.972  1.00  0.00           H  
HETATM   74  H12 UNL     1      -3.493   0.823   2.029  1.00  0.00           H  
HETATM   75  H13 UNL     1      -7.007  -0.182   1.728  1.00  0.00           H  
HETATM   76  H14 UNL     1      -5.125   1.646   3.283  1.00  0.00           H  
HETATM   77  H15 UNL     1      -6.932   1.859   3.168  1.00  0.00           H  
HETATM   78  H16 UNL     1      -6.200   0.314   3.768  1.00  0.00           H  
HETATM   79  H17 UNL     1      -6.548   2.597   1.111  1.00  0.00           H  
HETATM   80  H18 UNL     1     -10.394   2.582  -1.214  1.00  0.00           H  
HETATM   81  H19 UNL     1     -10.418   0.935  -0.532  1.00  0.00           H  
HETATM   82  H20 UNL     1     -11.074   2.378   0.417  1.00  0.00           H  
HETATM   83  H21 UNL     1      -5.547   0.515  -0.862  1.00  0.00           H  
HETATM   84  H22 UNL     1      -7.504   2.870  -4.186  1.00  0.00           H  
HETATM   85  H23 UNL     1      -6.081   3.915  -3.666  1.00  0.00           H  
HETATM   86  H24 UNL     1      -5.827   2.541  -4.792  1.00  0.00           H  
HETATM   87  H25 UNL     1      -3.513   1.967  -0.643  1.00  0.00           H  
HETATM   88  H26 UNL     1      -3.111   5.865   1.887  1.00  0.00           H  
HETATM   89  H27 UNL     1      -4.691   6.095   1.123  1.00  0.00           H  
HETATM   90  H28 UNL     1      -4.543   4.988   2.567  1.00  0.00           H  
HETATM   91  H29 UNL     1      -2.162  -3.329   0.718  1.00  0.00           H  
HETATM   92  H30 UNL     1      -6.258  -2.000  -0.367  1.00  0.00           H  
HETATM   93  H31 UNL     1      -5.373  -1.678  -1.947  1.00  0.00           H  
HETATM   94  H32 UNL     1      -5.987  -3.306  -1.594  1.00  0.00           H  
HETATM   95  H33 UNL     1      -0.736  -3.182  -1.914  1.00  0.00           H  
HETATM   96  H34 UNL     1      -2.760  -6.840  -3.755  1.00  0.00           H  
HETATM   97  H35 UNL     1      -3.929  -6.421  -2.477  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.456  -7.396  -2.096  1.00  0.00           H  
HETATM   99  H37 UNL     1      -0.096  -4.303   0.813  1.00  0.00           H  
HETATM  100  H38 UNL     1       3.270  -6.984  -0.222  1.00  0.00           H  
HETATM  101  H39 UNL     1       2.351  -6.985  -1.742  1.00  0.00           H  
HETATM  102  H40 UNL     1       1.903  -8.103  -0.329  1.00  0.00           H  
HETATM  103  H41 UNL     1       2.016  -0.340  -0.707  1.00  0.00           H  
HETATM  104  H42 UNL     1       4.310   2.230  -1.332  1.00  0.00           H  
HETATM  105  H43 UNL     1       7.596   3.248   1.314  1.00  0.00           H  
HETATM  106  H44 UNL     1       9.596   4.756   1.255  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   62
CONECT    6    7   66
CONECT    7    8    8   67
CONECT    8    9   61
CONECT    9   10   10   59
CONECT   10   11   68
CONECT   11   12
CONECT   12   13   13   58
CONECT   13   14   69
CONECT   14   15   55   55
CONECT   15   16
CONECT   16   17   50   70
CONECT   17   18
CONECT   18   19   40   71
CONECT   19   20   72   73
CONECT   20   21
CONECT   21   22   35   74
CONECT   22   23
CONECT   23   24   25   75
CONECT   24   76   77   78
CONECT   25   26   30   79
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   80   81   82
CONECT   30   31   35   83
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   84   85   86
CONECT   35   36   87
CONECT   36   37
CONECT   37   38   39   39
CONECT   38   88   89   90
CONECT   40   41   45   91
CONECT   41   42
CONECT   42   43   44   44
CONECT   43   92   93   94
CONECT   45   46   50   95
CONECT   46   47
CONECT   47   48   49   49
CONECT   48   96   97   98
CONECT   50   51   99
CONECT   51   52
CONECT   52   53   54   54
CONECT   53  100  101  102
CONECT   55   56  103
CONECT   56   57   58   58
CONECT   57  104
CONECT   58   59
CONECT   59   60   60
CONECT   61   62   62  105
CONECT   62  106
END

HMDB0304629
     RDKit          3D
Sphaerobioside acetate
106110  0  0  0  0  0  0  0  0999 V2000
   13.6337    5.7141   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3907    4.9073   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    4.9878   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    4.0986    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    3.2991    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175    1.9653    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.1350    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788    1.5721    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    0.6804    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.5176    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -1.3324    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -1.0736    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -1.9764    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.7264    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -2.6461    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.6117    0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0555   -1.8862    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.5323    0.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9409   -0.6579    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.2797    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    0.5777    1.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0645   -0.1629    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    0.5718    1.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0729    1.1670    3.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    1.5789    0.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8977    1.3382    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    2.2591    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2953    2.0049   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953    3.3579    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.5566   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8688    2.4929   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    1.9995   -2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    2.9038   -3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    0.7695   -3.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    1.8106    0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4098    2.9699    0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    4.1663    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    5.3230    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    4.2681   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -2.7347   -0.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0341   -2.3835   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -2.7678   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -2.4028   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712   -3.4447    0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -3.6986   -0.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7288   -4.8932   -1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -5.3009   -2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -6.5411   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -4.5818   -3.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -3.9158   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1258   -4.8636   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -6.0394   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -7.1024   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -6.2180    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -0.5871   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    0.3619   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    1.4970   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    0.1066    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    0.9534    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    2.0239   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802    2.9003    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.7341    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4100    6.7957   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1576    5.6724   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2764    5.3184    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831    1.5905   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989    0.0984   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -0.7388    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -2.9004    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -2.0020   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -0.9323   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.1397    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.2946    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.8234    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071   -0.1820    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250    1.6461    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319    1.8591    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    0.3138    3.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5482    2.5975    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3938    2.5823   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4184    0.9354   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0742    2.3776    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5148   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    2.8698   -4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    3.9153   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270    2.5415   -4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    1.9674   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    5.8651    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    6.0949    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    4.9876    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -3.3291    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -2.0004   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -1.6777   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -3.3055   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -3.1823   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -6.8395   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -6.4207   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -7.3961   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -4.3027    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.9837   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -6.9846   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -8.1033   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.3403   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.2302   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962    3.2485    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    4.7564    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(5-Hydroxy-4-oxo-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetic acid	Generator

Chemical Formula

C₄₁H₄₄O₂₁

Average Molecular Weight

872.782

Monoisotopic Molecular Weight

872.237508437

IUPAC Name

(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

Traditional Name

(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31+,34-,35+,36+,37-,38+,39+,40+,41+/m0/s1

InChI Key

YZCUKNHEZJTCLY-VFERETTOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Phenol ester
1-benzopyran
Phenoxy compound
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Mundu (FooDB: FOOD00897)

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
logP	2.76	ALOGPS
logP	2.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	267.55 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.76 m³·mol⁻¹	ChemAxon
Polarizability	86.35 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	278.398	32859911
AllCCS	[M+H-H2O]+	278.519	32859911
AllCCS	[M+Na]+	278.187	32859911
AllCCS	[M+NH4]+	278.241	32859911
AllCCS	[M-H]-	274.319	32859911
AllCCS	[M+Na-2H]-	279.226	32859911
AllCCS	[M+HCOO]-	284.648	32859911
DeepCCS	[M+H]+	266.634	30932474
DeepCCS	[M-H]-	264.831	30932474
DeepCCS	[M-2H]-	298.866	30932474
DeepCCS	[M+Na]+	272.641	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 10V, Positive-QTOF	splash10-03di-0014000290-68b8f69825db322d1c4c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 20V, Positive-QTOF	splash10-03di-0089021430-f62e7fef1db75976a1a6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 40V, Positive-QTOF	splash10-03di-0069010310-fa59e3d3bb80c87c4b3d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 10V, Negative-QTOF	splash10-01t9-1012000190-d262d459388333419eb0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 20V, Negative-QTOF	splash10-03di-6049103840-3ba5140f887de3634c0e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 40V, Negative-QTOF	splash10-0a4i-9033000000-f5ebc572499b2111e9db	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 10V, Positive-QTOF	splash10-0nu9-0010021190-96bfa25f505fba2f08e0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 20V, Positive-QTOF	splash10-0080-0030030980-45e8e348d45fc0f227f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 40V, Positive-QTOF	splash10-0ikc-3470240290-ad0d2fdc2c0da252fd88	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 10V, Negative-QTOF	splash10-00xr-0010000490-a27b4722686482067bc0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 20V, Negative-QTOF	splash10-0690-2031010950-cbed4b45167fa4a42184	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphaerobioside acetate 40V, Negative-QTOF	splash10-066r-5020010920-1e76d7479ecdbd220262	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093580

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

Not Available

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

Not Available

Showing metabocard for Sphaerobioside acetate (HMDB0304629)

MOL for HMDB0304629 (Sphaerobioside acetate)

3D MOL for HMDB0304629 (Sphaerobioside acetate)

3D SDF for HMDB0304629 (Sphaerobioside acetate)

3D-SDF for HMDB0304629 (Sphaerobioside acetate)

PDB for HMDB0304629 (Sphaerobioside acetate)

3D PDB for HMDB0304629 (Sphaerobioside acetate)

SMILES for HMDB0304629 (Sphaerobioside acetate)

INCHI for HMDB0304629 (Sphaerobioside acetate)

Structure for HMDB0304629 (Sphaerobioside acetate)

3D Structure for HMDB0304629 (Sphaerobioside acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra