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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:53:41 UTC

Update Date

2021-09-24 03:53:41 UTC

HMDB ID

HMDB0303693

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3-sophoroside 7-rhamnoside

Description

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one.

Structure

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


  Mrv0541 02241208472D          

 55 60  0  0  0  0            999 V2000
   -1.4286   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0303693
     RDKit          3D
Isorhamnetin 3-sophoroside 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
    3.1882    5.6592   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    5.8735   -1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    4.9389   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    3.7016   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.7183   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.4251   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.1394   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.0287   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.1676    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.3472    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -1.4765    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.5541    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -3.0807    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -2.1518   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897   -2.9066   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212   -1.4267    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -1.3591    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520   -2.1138    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098   -3.3699    2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -2.1331    2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6102   -2.9824    3.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -2.3009    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.1341    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -3.1459    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.9535    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.7010    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -1.5392    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.5217   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.7344   -0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    1.2350    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    2.5008    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    3.0288    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    4.3099    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    5.2732    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    2.0980    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915    2.6069    3.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    0.7825    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    1.0181    3.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.2563    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    0.1707    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -1.1148   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -1.1498   -1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -2.3724   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.9597   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -4.2101   -3.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -3.3316   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -3.5791   -2.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -2.9805   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725   -3.3155   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4287   -1.5309   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2910   -0.8088   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    3.0502   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    4.3142   -2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    5.2594   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    6.5239   -3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.6311   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    5.0481   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    5.1308   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    3.4341   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.6048   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -3.3908    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -1.4645   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916   -2.2435   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -3.2593   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -3.7683   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.4001    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -0.4229    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087   -1.5196    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828   -4.0365    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612   -1.1147    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -3.8522    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -3.2381    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -3.2589    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.2832    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    3.3915    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    4.0864    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    4.7282    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    5.2929    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    1.9410    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    1.8637    3.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    0.0760    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.2684    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.7515    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -1.8834    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -2.1875   -3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -2.3472   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.0771   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -4.9500   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138   -4.3217   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -2.8115   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -3.5554    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4566   -2.5199   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.3977    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -0.0396   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    2.3450   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    4.5047   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    7.2101   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 55 97  1  0
M  END


  Mrv0541 02241208472D          

 55 60  0  0  0  0            999 V2000
   -1.4286   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 27 38  1  0  0  0  0
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 31 35  1  0  0  0  0
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 40 41  1  0  0  0  0
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 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303693

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(49-10)50-12-6-14(38)19-16(7-12)51-29(11-3-4-13(37)15(5-11)48-2)30(23(19)42)54-34-31(26(45)22(41)18(9-36)53-34)55-33-28(47)25(44)21(40)17(8-35)52-33/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3

> <INCHI_KEY>
FJQKXKNZQQBTDD-UHFFFAOYSA-N

> <FORMULA>
C34H42O21

> <MOLECULAR_WEIGHT>
786.6847

> <EXACT_MASS>
786.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
74.96929800939748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-2.9909350123333325

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.097331889488641

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223399684105956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
176.77180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303693
     RDKit          3D
Isorhamnetin 3-sophoroside 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
    3.1882    5.6592   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    5.8735   -1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    4.9389   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    3.7016   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.7183   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.4251   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.1394   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.0287   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.1676    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.3472    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -1.4765    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.5541    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -3.0807    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -2.1518   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897   -2.9066   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212   -1.4267    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -1.3591    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520   -2.1138    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098   -3.3699    2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -2.1331    2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6102   -2.9824    3.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -2.3009    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.1341    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -3.1459    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.9535    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.7010    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1844    2.5008    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8358   -2.3724   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.9597   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -4.2101   -3.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -3.3316   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -3.5791   -2.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -2.9805   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2910   -0.8088   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    3.0502   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    4.3142   -2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6902    6.6311   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    5.0481   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    5.1308   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    3.4341   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.6048   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -3.3908    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -1.4645   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916   -2.2435   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -3.2593   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -3.7683   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.4001    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -0.4229    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087   -1.5196    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828   -4.0365    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612   -1.1147    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -3.8522    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -3.2381    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -3.2589    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.2832    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    3.3915    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    4.0864    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    4.7282    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    5.2929    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    1.9410    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    1.8637    3.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    0.0760    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.2684    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.7515    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -1.8834    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -2.1875   -3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -2.3472   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.0771   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -4.9500   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138   -4.3217   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -2.8115   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -3.5554    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4566   -2.5199   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.3977    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -0.0396   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    2.3450   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    4.5047   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    7.2101   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
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 14 15  1  0
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 16 18  1  0
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 46 48  1  0
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 55 97  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.667  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.667   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.002  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.334  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.003  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.336  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.002  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.335  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.336   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.003   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.003  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.335   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000   5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.002   3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.336   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.003   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.003   5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.335   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.670   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.335   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.335   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.670   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.003  -3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.335  -1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.003  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.334  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.003   0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.670  -0.770   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.670  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   46                                                       
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20    2   21                                                       
CONECT   21   15   20   22                                                  
CONECT   22    4   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29   44                                                  
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   31   34   36                                                  
CONECT   36   25   35   37                                                  
CONECT   37   36                                                            
CONECT   38   27   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   28   43   45                                                  
CONECT   45   44                                                            
CONECT   46   10   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0303693
HETATM    1  C1  UNL     1       3.188   5.659  -1.270  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.924   5.874  -1.843  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.898   4.939  -1.857  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.090   3.702  -1.280  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.089   2.718  -1.264  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.367   1.425  -0.711  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.664   1.139  -0.559  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.132   0.029  -0.084  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.501  -0.168   0.033  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.022  -1.347   0.537  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.392  -1.477   0.626  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.126  -2.554   1.087  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.999  -3.081   0.135  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.921  -2.152  -0.322  1.00  0.00           C  
HETATM   15  C11 UNL     1       8.990  -2.907  -1.091  1.00  0.00           C  
HETATM   16  C12 UNL     1       8.621  -1.427   0.813  1.00  0.00           C  
HETATM   17  O5  UNL     1       9.984  -1.359   0.611  1.00  0.00           O  
HETATM   18  C13 UNL     1       8.352  -2.114   2.127  1.00  0.00           C  
HETATM   19  O6  UNL     1       8.910  -3.370   2.158  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.866  -2.133   2.342  1.00  0.00           C  
HETATM   21  O7  UNL     1       6.610  -2.982   3.418  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.122  -2.301   0.912  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.724  -2.134   0.807  1.00  0.00           C  
HETATM   24  O8  UNL     1       0.925  -3.146   1.208  1.00  0.00           O  
HETATM   25  C17 UNL     1       1.227  -0.953   0.302  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.132  -0.701   0.164  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.967  -1.539   0.491  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.576   0.522  -0.354  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.919   0.734  -0.459  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.732   1.235   0.616  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.184   2.501   0.442  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.012   3.029   1.370  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.704   4.310   0.875  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.748   5.273   0.560  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.019   2.098   1.987  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.592   2.607   3.133  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.395   0.782   2.311  1.00  0.00           C  
HETATM   38  O14 UNL     1      -3.309   1.018   3.171  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.805   0.256   1.018  1.00  0.00           C  
HETATM   40  O15 UNL     1      -4.749   0.171   0.012  1.00  0.00           O  
HETATM   41  C26 UNL     1      -4.964  -1.115  -0.460  1.00  0.00           C  
HETATM   42  O16 UNL     1      -4.769  -1.150  -1.817  1.00  0.00           O  
HETATM   43  C27 UNL     1      -4.836  -2.372  -2.414  1.00  0.00           C  
HETATM   44  C28 UNL     1      -3.416  -2.960  -2.396  1.00  0.00           C  
HETATM   45  O17 UNL     1      -3.508  -4.210  -3.010  1.00  0.00           O  
HETATM   46  C29 UNL     1      -5.817  -3.332  -1.894  1.00  0.00           C  
HETATM   47  O18 UNL     1      -6.823  -3.579  -2.861  1.00  0.00           O  
HETATM   48  C30 UNL     1      -6.515  -2.981  -0.628  1.00  0.00           C  
HETATM   49  O19 UNL     1      -7.872  -3.315  -0.668  1.00  0.00           O  
HETATM   50  C31 UNL     1      -6.429  -1.531  -0.250  1.00  0.00           C  
HETATM   51  O20 UNL     1      -7.291  -0.809  -1.045  1.00  0.00           O  
HETATM   52  C32 UNL     1      -1.090   3.050  -1.853  1.00  0.00           C  
HETATM   53  C33 UNL     1      -1.288   4.314  -2.442  1.00  0.00           C  
HETATM   54  C34 UNL     1      -0.299   5.259  -2.447  1.00  0.00           C  
HETATM   55  O21 UNL     1      -0.485   6.524  -3.032  1.00  0.00           O  
HETATM   56  H1  UNL     1       3.690   6.631  -1.068  1.00  0.00           H  
HETATM   57  H2  UNL     1       3.777   5.048  -1.987  1.00  0.00           H  
HETATM   58  H3  UNL     1       3.040   5.131  -0.298  1.00  0.00           H  
HETATM   59  H4  UNL     1       2.037   3.434  -0.803  1.00  0.00           H  
HETATM   60  H5  UNL     1       4.179   0.605  -0.272  1.00  0.00           H  
HETATM   61  H6  UNL     1       5.473  -3.391   1.392  1.00  0.00           H  
HETATM   62  H7  UNL     1       7.410  -1.465  -1.019  1.00  0.00           H  
HETATM   63  H8  UNL     1       9.892  -2.243  -1.152  1.00  0.00           H  
HETATM   64  H9  UNL     1       8.656  -3.259  -2.066  1.00  0.00           H  
HETATM   65  H10 UNL     1       9.294  -3.768  -0.443  1.00  0.00           H  
HETATM   66  H11 UNL     1       8.202  -0.400   0.851  1.00  0.00           H  
HETATM   67  H12 UNL     1      10.290  -0.423   0.687  1.00  0.00           H  
HETATM   68  H13 UNL     1       8.809  -1.520   2.943  1.00  0.00           H  
HETATM   69  H14 UNL     1       8.183  -4.037   2.181  1.00  0.00           H  
HETATM   70  H15 UNL     1       6.561  -1.115   2.657  1.00  0.00           H  
HETATM   71  H16 UNL     1       6.226  -3.852   3.131  1.00  0.00           H  
HETATM   72  H17 UNL     1       3.480  -3.238   1.311  1.00  0.00           H  
HETATM   73  H18 UNL     1      -0.018  -3.259   1.232  1.00  0.00           H  
HETATM   74  H19 UNL     1      -2.020   1.283   1.495  1.00  0.00           H  
HETATM   75  H20 UNL     1      -3.366   3.392   2.227  1.00  0.00           H  
HETATM   76  H21 UNL     1      -5.383   4.086   0.026  1.00  0.00           H  
HETATM   77  H22 UNL     1      -5.336   4.728   1.684  1.00  0.00           H  
HETATM   78  H23 UNL     1      -3.109   5.293   1.314  1.00  0.00           H  
HETATM   79  H24 UNL     1      -5.843   1.941   1.238  1.00  0.00           H  
HETATM   80  H25 UNL     1      -5.964   1.864   3.652  1.00  0.00           H  
HETATM   81  H26 UNL     1      -5.065   0.076   2.797  1.00  0.00           H  
HETATM   82  H27 UNL     1      -2.686   0.268   3.190  1.00  0.00           H  
HETATM   83  H28 UNL     1      -3.422  -0.752   1.225  1.00  0.00           H  
HETATM   84  H29 UNL     1      -4.355  -1.883   0.027  1.00  0.00           H  
HETATM   85  H30 UNL     1      -5.032  -2.188  -3.512  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.723  -2.347  -2.995  1.00  0.00           H  
HETATM   87  H32 UNL     1      -3.043  -3.077  -1.370  1.00  0.00           H  
HETATM   88  H33 UNL     1      -3.452  -4.950  -2.376  1.00  0.00           H  
HETATM   89  H34 UNL     1      -5.314  -4.322  -1.758  1.00  0.00           H  
HETATM   90  H35 UNL     1      -7.421  -2.811  -2.905  1.00  0.00           H  
HETATM   91  H36 UNL     1      -6.085  -3.555   0.245  1.00  0.00           H  
HETATM   92  H37 UNL     1      -8.457  -2.520  -0.600  1.00  0.00           H  
HETATM   93  H38 UNL     1      -6.724  -1.398   0.803  1.00  0.00           H  
HETATM   94  H39 UNL     1      -6.843  -0.040  -1.493  1.00  0.00           H  
HETATM   95  H40 UNL     1      -1.913   2.345  -1.915  1.00  0.00           H  
HETATM   96  H41 UNL     1      -2.251   4.505  -2.889  1.00  0.00           H  
HETATM   97  H42 UNL     1       0.231   7.210  -3.036  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6   52   52
CONECT    6    7   28   28
CONECT    7    8
CONECT    8    9    9   25
CONECT    9   10   60
CONECT   10   11   22   22
CONECT   11   12
CONECT   12   13   20   61
CONECT   13   14
CONECT   14   15   16   62
CONECT   15   63   64   65
CONECT   16   17   18   66
CONECT   17   67
CONECT   18   19   20   68
CONECT   19   69
CONECT   20   21   70
CONECT   21   71
CONECT   22   23   72
CONECT   23   24   25   25
CONECT   24   73
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30
CONECT   30   31   39   74
CONECT   31   32
CONECT   32   33   35   75
CONECT   33   34   76   77
CONECT   34   78
CONECT   35   36   37   79
CONECT   36   80
CONECT   37   38   39   81
CONECT   38   82
CONECT   39   40   83
CONECT   40   41
CONECT   41   42   50   84
CONECT   42   43
CONECT   43   44   46   85
CONECT   44   45   86   87
CONECT   45   88
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   50   91
CONECT   49   92
CONECT   50   51   93
CONECT   51   94
CONECT   52   53   95
CONECT   53   54   54   96
CONECT   54   55
CONECT   55   97
END

HMDB0303693
     RDKit          3D
Isorhamnetin 3-sophoroside 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
    3.1882    5.6592   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    5.8735   -1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    4.9389   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    3.7016   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.7183   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.4251   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.1394   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.0287   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.1676    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.3472    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -1.4765    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.5541    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -3.0807    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -2.1518   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897   -2.9066   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212   -1.4267    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -1.3591    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520   -2.1138    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098   -3.3699    2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -2.1331    2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6102   -2.9824    3.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -2.3009    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.1341    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -3.1459    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.9535    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.7010    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -1.5392    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.5217   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.7344   -0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    1.2350    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    2.5008    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    3.0288    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    4.3099    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    5.2732    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    2.0980    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915    2.6069    3.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    0.7825    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    1.0181    3.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.2563    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    0.1707    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -1.1148   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -1.1498   -1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -2.3724   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.9597   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -4.2101   -3.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -3.3316   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -3.5791   -2.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -2.9805   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725   -3.3155   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4287   -1.5309   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2910   -0.8088   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    3.0502   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    4.3142   -2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    5.2594   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    6.5239   -3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.6311   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    5.0481   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    5.1308   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    3.4341   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.6048   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -3.3908    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -1.4645   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916   -2.2435   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -3.2593   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -3.7683   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.4001    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -0.4229    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087   -1.5196    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828   -4.0365    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612   -1.1147    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -3.8522    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -3.2381    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -3.2589    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.2832    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    3.3915    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    4.0864    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    4.7282    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    5.2929    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    1.9410    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    1.8637    3.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    0.0760    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.2684    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.7515    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -1.8834    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -2.1875   -3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -2.3472   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.0771   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -4.9500   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138   -4.3217   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -2.8115   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -3.5554    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4566   -2.5199   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.3977    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -0.0396   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    2.3450   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    4.5047   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    7.2101   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
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 25 26  1  0
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 37 38  1  0
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 48 49  1  0
 48 50  1  0
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  5 52  2  0
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  1 56  1  0
  1 57  1  0
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 51 94  1  0
 52 95  1  0
 53 96  1  0
 55 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₂₁

Average Molecular Weight

786.6847

Monoisotopic Molecular Weight

786.221858406

IUPAC Name

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(49-10)50-12-6-14(38)19-16(7-12)51-29(11-3-4-13(37)15(5-11)48-2)30(23(19)42)54-34-31(26(45)22(41)18(9-36)53-34)55-33-28(47)25(44)21(40)17(8-35)52-33/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3

InChI Key

FJQKXKNZQQBTDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sea-buckthornberry (FooDB: FOOD00087)

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	-0.62	ALOGPS
logP	-3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.77 m³·mol⁻¹	ChemAxon
Polarizability	74.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	257.639	32859911
AllCCS	[M+H-H2O]+	257.457	32859911
AllCCS	[M+Na]+	257.787	32859911
AllCCS	[M+NH4]+	257.76	32859911
AllCCS	[M-H]-	256.841	32859911
AllCCS	[M+Na-2H]-	260.929	32859911
AllCCS	[M+HCOO]-	265.501	32859911
DeepCCS	[M+H]+	264.56	30932474
DeepCCS	[M-H]-	262.665	30932474
DeepCCS	[M-2H]-	296.033	30932474
DeepCCS	[M+Na]+	270.265	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-sophoroside 7-rhamnoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC=C1O	6674.9	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside 7-rhamnoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5831.1	Standard non polar	33892256
Isorhamnetin 3-sophoroside 7-rhamnoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC=C1O	11543.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 10V, Positive-QTOF	splash10-084i-0202809400-8c6f6d2b59bcc643050b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 20V, Positive-QTOF	splash10-02vi-0205904000-de0df407ca314a7ed477	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 40V, Positive-QTOF	splash10-02vi-1507902100-33ad9350e616f93d4f96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 10V, Negative-QTOF	splash10-0079-2501349700-223dc4d6a2665646aee0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 20V, Negative-QTOF	splash10-03fr-1901707200-db0368ac4bf2dbfbbdde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 40V, Negative-QTOF	splash10-01t9-4904410000-508ce56f09bdf72076b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 10V, Negative-QTOF	splash10-000i-0000000900-388342ff147081a08026	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 20V, Negative-QTOF	splash10-01p9-0000500900-05c77bdc7334c4877d0c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 40V, Negative-QTOF	splash10-03di-0000900000-babb9142468da405e078	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 10V, Positive-QTOF	splash10-03di-0000900200-93fedd23a9677dab9200	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 20V, Positive-QTOF	splash10-03e0-0000900900-7bddc32af4dcdbe808e1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 7-rhamnoside 40V, Positive-QTOF	splash10-03di-0000900000-7538d50ad8d2d09781eb	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

FDB018627

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

74978261

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 Isorhamnetin 3-sophoroside 7-rhamnoside (HMDB0303693)

MOL for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

3D MOL for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

3D SDF for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

3D-SDF for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

PDB for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

3D PDB for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

SMILES for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

INCHI for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

Structure for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

3D Structure for HMDB0303693 (Isorhamnetin 3-sophoroside 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra