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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:09:49 UTC

Update Date

2021-09-24 11:09:49 UTC

HMDB ID

HMDB0304618

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Derriscannoside A

Description

Derriscannoside A 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. Thus, derriscannoside a is considered to be a flavonoid. Derriscannoside A has been detected, but not quantified in, mundus (Garcinia dulcis). This could make derriscannoside a a potential biomarker for the consumption of these foods. Derriscannoside A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Derriscannoside A.

Structure

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

  Mrv1652309272007382D          

 41 45  0  0  0  0            999 V2000
10001.092810000.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.241410002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510000.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6692 9998.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6692 9997.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5270 9997.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9996.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510003.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.383610002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.383610001.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6651 9999.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.380710000.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9998.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.3836 9998.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.3836 9997.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0981 9997.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8126 9997.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8126 9998.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510002.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.098010002.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.098010001.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.812510001.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.527010001.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.527010002.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.950910001.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236510001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910001.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2364 9999.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.950910000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.668510002.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.954010002.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.954010001.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.668410001.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.094110002.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.379610002.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.379610001.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.094110001.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.808610001.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.808610002.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 33  2  1  0  0  0  0
 31 12  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
  1 39  2  0  0  0  0
 37 32  2  0  0  0  0
 35 38  2  0  0  0  0
 40 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18  7  1  1  0  0  0
 17  8  1  6  0  0  0
 16  6  1  1  0  0  0
 15  5  1  1  0  0  0
 14  4  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  6  0  0  0
 22 11  1  1  0  0  0
 23  3  1  6  0  0  0
 25  2  1  6  0  0  0
M  END

HMDB0304618
     RDKit          3D
Derriscannoside A
 73 77  0  0  0  0  0  0  0  0999 V2000
   12.9716   -1.6925   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946   -0.4582    0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133   -0.4367   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2115   -1.5829   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -1.5670   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -0.4041   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -0.3838   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.0527   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -1.0735   -1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.4524   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.4715   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.1861   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.0921   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.6552   -0.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6026   -0.3690    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.0783    0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0049   -0.4790    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.0088    0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -0.4872    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0768    0.5418   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4290    0.3338   -0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8983   -0.6503   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0257   -0.0375    1.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7903    0.9975    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492   -0.4486    1.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4618   -1.1006    3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -1.3315    1.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6551   -2.3889    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    1.5687    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1177    1.9427    2.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    2.3668   -0.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5512    2.8163   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    1.6179   -1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5833    2.4643   -1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    0.8808    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.9050    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.2564   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    0.2657    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    0.8885    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.7390   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    0.7286   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6020   -2.4718    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954   -2.0664   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.5665   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923   -2.5076   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060   -2.4632   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -1.5726   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.0145   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.2274    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -0.3580    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.5827    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -0.3335   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.1558   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949    1.3242   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921   -1.2372   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579   -1.3575   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4337   -0.1554   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -0.9038    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001    1.7135    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4529    0.4758    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458   -1.7614    3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -1.7459    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9172   -3.0292    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    1.8007    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.1744    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    3.3016    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    2.6838   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.0043   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.9758   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.4002    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.4409    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303    1.6637   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226    1.6333    0.2321 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
  6 40  1  0
 40 41  2  0
 41  3  1  0
 38  7  1  0
 37 10  1  0
 33 14  1  0
 27 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  1
 16 50  1  1
 17 51  1  0
 17 52  1  0
 19 53  1  6
 21 54  1  6
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  1
 28 63  1  0
 29 64  1  1
 30 65  1  0
 31 66  1  1
 32 67  1  0
 33 68  1  6
 34 69  1  0
 35 70  1  0
 36 71  1  0
 40 72  1  0
 41 73  1  0
M  END

  Mrv1652309272007382D          

 41 45  0  0  0  0            999 V2000
10001.092810000.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.241410002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510000.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6692 9998.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6692 9997.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5270 9997.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9996.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510003.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.383610002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.383610001.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6651 9999.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.380710000.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9998.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.3836 9998.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.3836 9997.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0981 9997.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8126 9997.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8126 9998.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510002.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.098010002.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.098010001.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.812510001.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.527010001.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.527010002.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.950910001.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236510001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910001.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2364 9999.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.950910000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.668510002.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.954010002.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.954010001.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.668410001.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.094110002.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.379610002.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.379610001.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.094110001.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.808610001.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.808610002.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 33  2  1  0  0  0  0
 31 12  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
  1 39  2  0  0  0  0
 37 32  2  0  0  0  0
 35 38  2  0  0  0  0
 40 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18  7  1  1  0  0  0
 17  8  1  6  0  0  0
 16  6  1  1  0  0  0
 15  5  1  1  0  0  0
 14  4  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  6  0  0  0
 22 11  1  1  0  0  0
 23  3  1  6  0  0  0
 25  2  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304618

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
ZSCRYAYQFLBRDF-ZUTPBCDKSA-N

> <FORMULA>
C28H32O13

> <MOLECULAR_WEIGHT>
576.551

> <EXACT_MASS>
576.18429109

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.4301217519487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.11566200499999914

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439595923281953

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.912077613782069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
137.1983

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304618
     RDKit          3D
Derriscannoside A
 73 77  0  0  0  0  0  0  0  0999 V2000
   12.9716   -1.6925   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946   -0.4582    0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133   -0.4367   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2115   -1.5829   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -1.5670   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -0.4041   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -0.3838   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.0527   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -1.0735   -1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.4524   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.4715   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.1861   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.0921   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.6552   -0.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6026   -0.3690    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.0783    0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0049   -0.4790    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.0088    0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -0.4872    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0768    0.5418   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4290    0.3338   -0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8983   -0.6503   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0257   -0.0375    1.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7903    0.9975    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492   -0.4486    1.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4618   -1.1006    3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -1.3315    1.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6551   -2.3889    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    1.5687    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1177    1.9427    2.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    2.3668   -0.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5512    2.8163   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    1.6179   -1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5833    2.4643   -1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    0.8808    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.9050    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.2564   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    0.2657    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    0.8885    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.7390   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    0.7286   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6020   -2.4718    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954   -2.0664   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.5665   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923   -2.5076   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060   -2.4632   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -1.5726   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.0145   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.2274    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -0.3580    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.5827    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -0.3335   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.1558   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949    1.3242   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921   -1.2372   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579   -1.3575   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4337   -0.1554   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -0.9038    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001    1.7135    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4529    0.4758    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458   -1.7614    3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -1.7459    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9172   -3.0292    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    1.8007    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.1744    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    3.3016    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    2.6838   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.0043   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.9758   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.4002    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.4409    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303    1.6637   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226    1.6333    0.2321 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
  6 40  1  0
 40 41  2  0
 41  3  1  0
 38  7  1  0
 37 10  1  0
 33 14  1  0
 27 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  1
 16 50  1  1
 17 51  1  0
 17 52  1  0
 19 53  1  6
 21 54  1  6
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  1
 28 63  1  0
 29 64  1  1
 30 65  1  0
 31 66  1  1
 32 67  1  0
 33 68  1  6
 34 69  1  0
 35 70  1  0
 36 71  1  0
 40 72  1  0
 41 73  1  0
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    8668.7078667.054   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8663.3848671.690   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8660.7178667.070   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8659.3838666.301   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8656.7168664.761   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8656.7168661.681   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8662.0508661.681   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8659.3838660.141   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8660.7178673.230   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8658.0498671.690   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8658.0498668.610   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8675.3758666.289   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8676.7118667.058   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8659.3838664.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8658.0498663.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.0498662.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8659.3838661.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8660.7178662.449   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8660.7178663.990   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8660.7178671.690   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8659.3838670.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8659.3838669.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8660.7178668.610   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8662.0508669.380   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8662.0508670.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8674.0428668.599   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.7088669.368   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8671.3748668.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8671.3748667.058   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.7088666.288   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8674.0428667.058   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.0488671.685   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8664.7148670.915   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8664.7148669.375   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8666.0488668.605   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0    8668.7098671.685   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8667.3758670.915   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8667.3758669.375   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8668.7098668.605   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8670.0438669.375   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8670.0438670.915   0.000  0.00  0.00           C+0
CONECT    1   39                                                            
CONECT    2   33   25                                                       
CONECT    3    4   23                                                       
CONECT    4    3   14                                                       
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7   18                                                            
CONECT    8   17                                                            
CONECT    9   20                                                            
CONECT   10   21                                                            
CONECT   11   22                                                            
CONECT   12   13   31                                                       
CONECT   13   12                                                            
CONECT   14   15   19    4                                                  
CONECT   15   14   16    5                                                  
CONECT   16   15   17    6                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17   19    7                                                  
CONECT   19   14   18                                                       
CONECT   20   21   25    9                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21   23   11                                                  
CONECT   23   22   24    3                                                  
CONECT   24   23   25                                                       
CONECT   25   20   24    2                                                  
CONECT   26   27   31                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   12                                                  
CONECT   32   33   37                                                       
CONECT   33   32   34    2                                                  
CONECT   34   33   35                                                       
CONECT   35   34   38                                                       
CONECT   36   37   41                                                       
CONECT   37   38   36   32                                                  
CONECT   38   37   39   35                                                  
CONECT   39   38   40    1                                                  
CONECT   40   39   41   28                                                  
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0304618
HETATM    1  C1  UNL     1      12.972  -1.693  -0.103  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.295  -0.458   0.043  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.913  -0.437  -0.137  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.211  -1.583  -0.449  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.844  -1.567  -0.628  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.106  -0.404  -0.505  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.662  -0.384  -0.694  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.117  -1.053  -1.768  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.829  -1.073  -1.994  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.969  -0.452  -1.203  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.623  -0.472  -1.435  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.716   0.186  -0.598  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.377   0.092  -0.939  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.708   0.655  -0.269  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.603  -0.369   0.053  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.734   0.078   0.684  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.005  -0.479   0.058  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.134  -0.009   0.717  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.308  -0.487   0.187  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.077   0.542  -0.292  1.00  0.00           O  
HETATM   21  C15 UNL     1      -8.429   0.334  -0.290  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.898  -0.650  -1.337  1.00  0.00           C  
HETATM   23  C17 UNL     1      -9.026  -0.037   1.028  1.00  0.00           C  
HETATM   24  O7  UNL     1      -9.790   0.997   1.588  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.949  -0.449   1.977  1.00  0.00           C  
HETATM   26  O8  UNL     1      -8.462  -1.101   3.116  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.978  -1.332   1.236  1.00  0.00           C  
HETATM   28  O9  UNL     1      -7.655  -2.389   0.673  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.809   1.569   0.868  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.118   1.943   2.018  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.433   2.367  -0.336  1.00  0.00           C  
HETATM   32  O11 UNL     1      -3.551   2.816  -1.043  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.465   1.618  -1.198  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.583   2.464  -1.866  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.168   0.881   0.500  1.00  0.00           C  
HETATM   36  C24 UNL     1       3.523   0.905   0.741  1.00  0.00           C  
HETATM   37  C25 UNL     1       4.412   0.256  -0.086  1.00  0.00           C  
HETATM   38  C26 UNL     1       5.775   0.266   0.135  1.00  0.00           C  
HETATM   39  O13 UNL     1       6.227   0.889   1.127  1.00  0.00           O  
HETATM   40  C27 UNL     1       8.816   0.739  -0.193  1.00  0.00           C  
HETATM   41  C28 UNL     1      10.183   0.729  -0.013  1.00  0.00           C  
HETATM   42  H1  UNL     1      12.602  -2.472   0.594  1.00  0.00           H  
HETATM   43  H2  UNL     1      12.695  -2.066  -1.132  1.00  0.00           H  
HETATM   44  H3  UNL     1      14.064  -1.566  -0.020  1.00  0.00           H  
HETATM   45  H4  UNL     1      10.792  -2.508  -0.547  1.00  0.00           H  
HETATM   46  H5  UNL     1       8.306  -2.463  -0.870  1.00  0.00           H  
HETATM   47  H6  UNL     1       6.792  -1.573  -2.436  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.261  -1.015  -2.295  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.396   1.227   0.609  1.00  0.00           H  
HETATM   50  H9  UNL     1      -2.713  -0.358   1.726  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.971  -1.583   0.229  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.040  -0.333  -1.033  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.022  -1.156  -0.672  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.895   1.324  -0.575  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.092  -1.237  -1.783  1.00  0.00           H  
HETATM   56  H15 UNL     1      -9.658  -1.357  -0.900  1.00  0.00           H  
HETATM   57  H16 UNL     1      -9.434  -0.155  -2.181  1.00  0.00           H  
HETATM   58  H17 UNL     1      -9.733  -0.904   0.932  1.00  0.00           H  
HETATM   59  H18 UNL     1      -9.200   1.713   1.949  1.00  0.00           H  
HETATM   60  H19 UNL     1      -7.453   0.476   2.364  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.746  -1.761   3.365  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.244  -1.746   1.969  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.917  -3.029   1.409  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.891   1.801   1.085  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.855   1.174   2.566  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.925   3.302   0.033  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.461   2.684  -2.019  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.995   1.004  -1.977  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.249   1.976  -2.664  1.00  0.00           H  
HETATM   70  H29 UNL     1       1.498   1.400   1.168  1.00  0.00           H  
HETATM   71  H30 UNL     1       3.906   1.441   1.594  1.00  0.00           H  
HETATM   72  H31 UNL     1       8.230   1.664  -0.095  1.00  0.00           H  
HETATM   73  H32 UNL     1      10.723   1.633   0.232  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   40
CONECT    7    8    8   38
CONECT    8    9   47
CONECT    9   10
CONECT   10   11   11   37
CONECT   11   12   48
CONECT   12   13   35   35
CONECT   13   14
CONECT   14   15   33   49
CONECT   15   16
CONECT   16   17   29   50
CONECT   17   18   51   52
CONECT   18   19
CONECT   19   20   27   53
CONECT   20   21
CONECT   21   22   23   54
CONECT   22   55   56   57
CONECT   23   24   25   58
CONECT   24   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   62
CONECT   28   63
CONECT   29   30   31   64
CONECT   30   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   68
CONECT   34   69
CONECT   35   36   70
CONECT   36   37   37   71
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   41   72
CONECT   41   73
END

HMDB0304618
     RDKit          3D
Derriscannoside A
 73 77  0  0  0  0  0  0  0  0999 V2000
   12.9716   -1.6925   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946   -0.4582    0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133   -0.4367   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2115   -1.5829   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -1.5670   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -0.4041   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -0.3838   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.0527   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -1.0735   -1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.4524   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.4715   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.1861   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.0921   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.6552   -0.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6026   -0.3690    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.0783    0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0049   -0.4790    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.0088    0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -0.4872    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0768    0.5418   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4290    0.3338   -0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8983   -0.6503   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0257   -0.0375    1.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7903    0.9975    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492   -0.4486    1.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4618   -1.1006    3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -1.3315    1.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6551   -2.3889    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    1.5687    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1177    1.9427    2.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    2.3668   -0.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5512    2.8163   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    1.6179   -1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5833    2.4643   -1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    0.8808    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.9050    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.2564   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    0.2657    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    0.8885    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.7390   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    0.7286   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6020   -2.4718    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954   -2.0664   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.5665   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923   -2.5076   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060   -2.4632   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -1.5726   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.0145   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.2274    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -0.3580    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.5827    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -0.3335   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.1558   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949    1.3242   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0921   -1.2372   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579   -1.3575   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4337   -0.1554   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -0.9038    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001    1.7135    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4529    0.4758    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458   -1.7614    3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -1.7459    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9172   -3.0292    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    1.8007    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.1744    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    3.3016    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    2.6838   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.0043   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.9758   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.4002    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.4409    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303    1.6637   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226    1.6333    0.2321 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
  6 40  1  0
 40 41  2  0
 41  3  1  0
 38  7  1  0
 37 10  1  0
 33 14  1  0
 27 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  1
 16 50  1  1
 17 51  1  0
 17 52  1  0
 19 53  1  6
 21 54  1  6
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  1
 28 63  1  0
 29 64  1  1
 30 65  1  0
 31 66  1  1
 32 67  1  0
 33 68  1  6
 34 69  1  0
 35 70  1  0
 36 71  1  0
 40 72  1  0
 41 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Methoxyisoflavone-7-O-[alpha-L-rhamnopyranosyl(1->6)]-beta-D-glucopyranoside	ChEBI
Derriscanoside a	ChEBI
4'-Methoxyisoflavone-7-O-[a-L-rhamnopyranosyl(1->6)]-b-D-glucopyranoside	Generator
4'-Methoxyisoflavone-7-O-[α-L-rhamnopyranosyl(1->6)]-β-D-glucopyranoside	Generator
7-beta-Rutinosyloxy-4'-methoxyisoflavone	HMDB
7-Β-rutinosyloxy-4'-methoxyisoflavone	HMDB
7-Β-rutinosyloxy-4’-methoxyisoflavone	HMDB
Formononetin 7-O-rutinoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₃

Average Molecular Weight

576.551

Monoisotopic Molecular Weight

576.18429109

IUPAC Name

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

Traditional Name

3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O

InChI Identifier

InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1

InChI Key

ZSCRYAYQFLBRDF-ZUTPBCDKSA-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-7-o-glycoside
Isoflavonoid o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

rutinoside (CHEBI:85135 )
disaccharide derivative (CHEBI:85135 )
methoxyisoflavone (CHEBI:85135 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304618)

Food

Fruit

Tropical fruit

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	0.5	ALOGPS
logP	-0.12	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.2 m³·mol⁻¹	ChemAxon
Polarizability	57.43 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]+	230.729	32859911
AllCCS	[M+H-H2O]+	229.429	32859911
AllCCS	[M+Na]+	232.228	32859911
AllCCS	[M+NH4]+	231.898	32859911
AllCCS	[M-H]-	221.385	32859911
AllCCS	[M+Na-2H]-	223.636	32859911
AllCCS	[M+HCOO]-	226.247	32859911
DeepCCS	[M+H]+	222.764	30932474
DeepCCS	[M-H]-	221.111	30932474
DeepCCS	[M-2H]-	255.147	30932474
DeepCCS	[M+Na]+	228.921	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 - Derriscannoside A 10V, Positive-QTOF	splash10-066r-0190160000-f7863c43d5cebc331859	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 20V, Positive-QTOF	splash10-014i-0290100000-d463a19e41e4429a7a90	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 40V, Positive-QTOF	splash10-0gb9-1490000000-ac3dd0819def33259160	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 10V, Negative-QTOF	splash10-00or-3481390000-2e93741aaf91dd8f87e6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 20V, Negative-QTOF	splash10-014i-2691120000-d8d5f19ef9b6806e89c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 40V, Negative-QTOF	splash10-014i-2390000000-ae6647e78bb13d61bbb3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 10V, Positive-QTOF	splash10-014i-0090120000-9001723b7d25b0b0de94	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 20V, Positive-QTOF	splash10-014i-0090000000-f9dedb05b88e77d9ea35	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 40V, Positive-QTOF	splash10-014i-5492300000-de5343e270579dbb1aa3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 10V, Negative-QTOF	splash10-014i-0090000000-1d1f49e7e31c2dd7d204	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 20V, Negative-QTOF	splash10-014r-1190110000-21a5326fcd3e132d071e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derriscannoside A 40V, Negative-QTOF	splash10-00ri-1190000000-a142c0b95472d5f26e32	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

FDB093569

KNApSAcK ID

C00010081

Chemspider ID

34999579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91666352

PDB ID

Not Available

ChEBI ID

85135

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 Derriscannoside A (HMDB0304618)

MOL for HMDB0304618 (Derriscannoside A)

3D MOL for HMDB0304618 (Derriscannoside A)

3D SDF for HMDB0304618 (Derriscannoside A)

3D-SDF for HMDB0304618 (Derriscannoside A)

PDB for HMDB0304618 (Derriscannoside A)

3D PDB for HMDB0304618 (Derriscannoside A)

SMILES for HMDB0304618 (Derriscannoside A)

INCHI for HMDB0304618 (Derriscannoside A)

Structure for HMDB0304618 (Derriscannoside A)

3D Structure for HMDB0304618 (Derriscannoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra