NP-MRD: Showing NP-Card for hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1

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Record Information

Version

2.0

Created at

2021-06-19 21:46:39 UTC

Updated at

2021-06-29 23:58:22 UTC

NP-MRD ID

NP0030414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+

Provided By

JEOL Database JEOL Logo

Description

7-[[2-O-(6-O-Acetyl-beta-D-allopyranosyl)-6-O-acetyl-beta-D-glucopyranosyl]oxy]-3',4',5,8-tetrahydroxyflavone 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. hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+ is found in Sideritis hyssopifolia and Stachys anisochila. hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+ was first documented in 2000 (Rodriguez-Lyon, M. L., et al.). Based on a literature review very few articles have been published on 7-[[2-O-(6-O-Acetyl-beta-D-allopyranosyl)-6-O-acetyl-beta-D-glucopyranosyl]oxy]-3',4',5,8-tetrahydroxyflavone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123463D          

 84 88  0  0  0  0            999 V2000
   -5.8060   -3.0592   -9.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -3.1634   -8.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -3.8559   -8.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -2.3671   -7.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.4296   -6.4306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6147   -1.6020   -5.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4273   -1.7337   -4.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.0758   -3.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2999   -1.3446   -2.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -1.5881   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.4540   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -1.7158    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.5712    1.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8856   -2.3457    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5475    2.3173   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.8060   -3.0592   -9.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -3.1634   -8.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -3.8559   -8.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -2.3671   -7.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.4296   -6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.6020   -5.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4273   -1.7337   -4.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5966   -2.8274    4.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.7566    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -2.3001    5.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828   -4.5443    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -5.3543    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -4.3910    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.9152   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.8347   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.8394   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.3173   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.7946    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    2.4043    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    2.3494    4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.7566    5.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    0.8523    3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.9896    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    4.9281   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    5.3973   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.6981   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    3.5268   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    3.2490   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263    0.4667   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    2.1505   -5.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.2832   -6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.5466   -6.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12 14  1  0
 28 29  1  0
 28 14  2  0
  6  7  1  0
  7  8  1  0
 49 50  1  0
 28 27  1  0
 14 15  1  0
 15 17  1  0
 17 18  2  0
 18 27  1  0
 47 48  1  0
 29 30  1  0
 33 45  1  0
 12 13  1  0
 45 43  1  0
 15 16  2  0
 10  9  1  0
 43 41  1  0
 18 19  1  0
 41 35  1  0
 19 20  2  0
 35 34  1  0
 20 21  1  0
 34 33  1  0
 21 22  2  0
 22 24  1  0
 24 26  2  0
 26 19  1  0
 41 42  1  0
 22 23  1  0
 45 46  1  0
 36 37  1  0
 37 38  1  0
 31 32  1  0
 38 40  2  0
 10 11  1  0
 38 39  1  0
  8 31  1  0
  5  4  1  0
 31 47  1  0
  4  2  1  0
 47 49  1  0
  2  1  1  0
 49  6  1  0
  2  3  2  0
 10 29  2  0
 24 25  1  0
  6  5  1  0
  8  9  1  0
 35 36  1  0
 33 32  1  0
 43 44  1  0
  8 57  1  1
 49 83  1  6
 50 84  1  0
 47 81  1  1
 31 67  1  6
  5 54  1  0
  5 55  1  0
  6 56  1  1
 48 82  1  0
 44 78  1  0
 33 68  1  6
 41 75  1  1
 42 76  1  0
 43 77  1  1
 45 79  1  1
 46 80  1  0
 36 70  1  0
 36 71  1  0
 35 69  1  6
 11 58  1  0
 17 60  1  0
 30 66  1  0
 13 59  1  0
 20 61  1  0
 21 62  1  0
 26 65  1  0
 23 63  1  0
 39 72  1  0
 39 73  1  0
 39 74  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 25 64  1  0
M  END


  Mrv1652306192123463D          

 84 88  0  0  0  0            999 V2000
   -5.8060   -3.0592   -9.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -3.1634   -8.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -3.8559   -8.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -2.3671   -7.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.4296   -6.4306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6147   -1.6020   -5.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4273   -1.7337   -4.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.0758   -3.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2999   -1.3446   -2.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -1.5881   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.4540   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -1.7158    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.5712    1.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -2.0955    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -2.3457    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -2.2717    3.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.6756    3.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -2.7531    2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -3.0614    3.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -2.4683    4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -2.7604    4.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -3.6378    3.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -3.9234    4.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -4.2199    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -5.0676    1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -3.9373    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -2.5798    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -2.2263    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.9796   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -2.1163   -1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.4447   -3.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8669    1.1373   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.9808   -1.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925    1.6142   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    2.4139    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1266    1.8410    1.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9604    1.8992    2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    1.2223    3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    1.3056    4.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.6210    3.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    3.8844    0.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3523    4.7032    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    4.3854   -1.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1129    4.5149   -1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.4405   -1.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4930    3.8736   -3.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    0.6940   -4.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0130    2.0952   -4.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.1213   -5.4645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1457    0.0872   -6.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -2.0299   -9.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -3.3831   -8.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500   -3.7100  -10.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.0495   -6.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -3.4710   -6.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -2.0251   -4.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.5058   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -1.1121   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.7973    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -2.8274    4.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.7566    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -2.3001    5.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828   -4.5443    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -5.3543    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -4.3910    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.9152   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.8347   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.8394   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.3173   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.7946    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    2.4043    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    2.3494    4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.7566    5.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    0.8523    3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.9896    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    4.9281   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    5.3973   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.6981   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    3.5268   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    3.2490   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263    0.4667   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    2.1505   -5.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.2832   -6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.5466   -6.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 28 29  1  0  0  0  0
 28 14  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 49 50  1  0  0  0  0
 28 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
 47 48  1  0  0  0  0
 29 30  1  0  0  0  0
 33 45  1  0  0  0  0
 12 13  1  0  0  0  0
 45 43  1  0  0  0  0
 15 16  2  0  0  0  0
 10  9  1  0  0  0  0
 43 41  1  0  0  0  0
 18 19  1  0  0  0  0
 41 35  1  0  0  0  0
 19 20  2  0  0  0  0
 35 34  1  0  0  0  0
 20 21  1  0  0  0  0
 34 33  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 26 19  1  0  0  0  0
 41 42  1  0  0  0  0
 22 23  1  0  0  0  0
 45 46  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 32  1  0  0  0  0
 38 40  2  0  0  0  0
 10 11  1  0  0  0  0
 38 39  1  0  0  0  0
  8 31  1  0  0  0  0
  5  4  1  0  0  0  0
 31 47  1  0  0  0  0
  4  2  1  0  0  0  0
 47 49  1  0  0  0  0
  2  1  1  0  0  0  0
 49  6  1  0  0  0  0
  2  3  2  0  0  0  0
 10 29  2  0  0  0  0
 24 25  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 35 36  1  0  0  0  0
 33 32  1  0  0  0  0
 43 44  1  0  0  0  0
  8 57  1  1  0  0  0
 49 83  1  6  0  0  0
 50 84  1  0  0  0  0
 47 81  1  1  0  0  0
 31 67  1  6  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  1  0  0  0
 48 82  1  0  0  0  0
 44 78  1  0  0  0  0
 33 68  1  6  0  0  0
 41 75  1  1  0  0  0
 42 76  1  0  0  0  0
 43 77  1  1  0  0  0
 45 79  1  1  0  0  0
 46 80  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 35 69  1  6  0  0  0
 11 58  1  0  0  0  0
 17 60  1  0  0  0  0
 30 66  1  0  0  0  0
 13 59  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 26 65  1  0  0  0  0
 23 63  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 25 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O1)C(O[H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O19/c1-10(32)44-8-19-22(38)25(41)27(43)30(48-19)50-29-26(42)23(39)20(9-45-11(2)33)49-31(29)47-18-7-16(37)21-15(36)6-17(46-28(21)24(18)40)12-3-4-13(34)14(35)5-12/h3-7,19-20,22-23,25-27,29-31,34-35,37-43H,8-9H2,1-2H3/t19-,20-,22-,23-,25-,26+,27-,29-,30+,31-/m1/s1

> <INCHI_KEY>
FTPMODVTXJGVCJ-YMRZOMLSSA-N

> <FORMULA>
C31H34O19

> <MOLECULAR_WEIGHT>
710.594

> <EXACT_MASS>
710.169428875

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
68.36706164248073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-1.0570944279999992

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.740586983856797

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.779764113226888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649399688886649

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
159.73640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.8060   -3.0592   -9.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -3.1634   -8.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1457    0.0872   -6.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7500   -3.7100  -10.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.0495   -6.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4704   -2.0251   -4.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.5058   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -1.1121   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.7973    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -2.8274    4.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.7566    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -2.3001    5.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828   -4.5443    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -5.3543    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -4.3910    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8022    0.8347   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4203    0.7946    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    2.4043    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5538    3.9896    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2234    3.5268   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    3.2490   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263    0.4667   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    2.1505   -5.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.2832   -6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.5466   -6.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 64  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.806  -3.059  -9.138  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.530  -3.163  -8.360  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.576  -3.856  -8.679  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.590  -2.367  -7.253  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.416  -2.430  -6.431  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.615  -1.602  -5.151  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.427  -1.734  -4.363  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.523  -1.076  -3.086  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.300  -1.345  -2.391  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.332  -1.588  -1.042  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.432  -1.454  -0.194  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.294  -1.716   1.171  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.420  -1.571   1.939  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.058  -2.095   1.703  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.886  -2.346   3.138  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.838  -2.272   3.908  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.467  -2.676   3.603  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.459  -2.753   2.704  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.847  -3.061   3.102  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.430  -2.468   4.237  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.748  -2.760   4.601  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.486  -3.638   3.823  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.773  -3.923   4.176  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.931  -4.220   2.687  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.719  -5.068   1.958  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.619  -3.937   2.319  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.288  -2.580   1.339  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.048  -2.226   0.871  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.100  -1.980  -0.495  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.986  -2.116  -1.325  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.675   0.445  -3.310  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.867   1.137  -2.069  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.774   1.981  -1.685  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.393   1.614  -0.362  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.312   2.414   0.142  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.127   1.841   1.497  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.960   1.899   2.437  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.736   1.222   3.594  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.941   1.306   4.480  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.291   0.621   3.878  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.746   3.884   0.246  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.352   4.703   0.664  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.246   4.385  -1.111  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.113   4.515  -1.998  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.273   3.441  -1.734  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.493   3.874  -3.089  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.919   0.694  -4.167  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.013   2.095  -4.494  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.889  -0.121  -5.465  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.146   0.087  -6.119  0.00  0.00           O+0
HETATM   51  H   UNK     0      -5.951  -2.030  -9.475  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.645  -3.383  -8.517  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.750  -3.710 -10.015  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.553  -2.050  -6.992  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.207  -3.471  -6.154  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.470  -2.025  -4.608  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.386  -1.506  -2.568  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.401  -1.112  -0.538  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.186  -1.797   2.868  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.597  -2.827   4.666  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.870  -1.757   4.841  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.194  -2.300   5.477  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.083  -4.544   3.487  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.211  -5.354   1.179  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.187  -4.391   1.432  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.658  -1.915  -2.222  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.802   0.835  -3.850  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.913   1.839  -2.348  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.548   2.317  -0.535  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.420   0.795   1.357  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.977   2.404   1.898  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.146   2.349   4.729  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.748   0.757   5.406  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.800   0.852   3.979  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.554   3.990   0.979  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.837   4.928  -0.158  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.657   5.397  -1.018  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.516   4.698  -2.875  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.223   3.527  -1.194  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.145   3.249  -3.485  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.826   0.467  -3.592  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.751   2.151  -5.138  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.110   0.283  -6.122  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.200  -0.547  -6.861  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   54   55                                             
CONECT    6    7   49    5   56                                             
CONECT    7    6    8                                                       
CONECT    8    7   31    9   57                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   29                                                  
CONECT   11   12   10   58                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   59                                                       
CONECT   14   12   28   15                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   60                                                  
CONECT   18   17   27   19                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   63                                                       
CONECT   24   22   26   25                                                  
CONECT   25   24   64                                                       
CONECT   26   24   19   65                                                  
CONECT   27   28   18                                                       
CONECT   28   29   14   27                                                  
CONECT   29   28   30   10                                                  
CONECT   30   29   66                                                       
CONECT   31   32    8   47   67                                             
CONECT   32   31   33                                                       
CONECT   33   45   34   32   68                                             
CONECT   34   35   33                                                       
CONECT   35   41   34   36   69                                             
CONECT   36   37   35   70   71                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38   72   73   74                                             
CONECT   40   38                                                            
CONECT   41   43   35   42   75                                             
CONECT   42   41   76                                                       
CONECT   43   45   41   44   77                                             
CONECT   44   43   78                                                       
CONECT   45   33   43   46   79                                             
CONECT   46   45   80                                                       
CONECT   47   48   31   49   81                                             
CONECT   48   47   82                                                       
CONECT   49   50   47    6   83                                             
CONECT   50   49   84                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
CONECT   84   50                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
   -5.8060   -3.0592   -9.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -3.1634   -8.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -3.8559   -8.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -2.3671   -7.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.4296   -6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.6020   -5.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4273   -1.7337   -4.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.0758   -3.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2999   -1.3446   -2.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -1.5881   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.4540   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -1.7158    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.5712    1.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -2.0955    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -2.3457    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -2.2717    3.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.6756    3.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -2.7531    2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -3.0614    3.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -2.4683    4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -2.7604    4.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -3.6378    3.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -3.9234    4.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -4.2199    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -5.0676    1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -3.9373    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -2.5798    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -2.2263    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.9796   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -2.1163   -1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.4447   -3.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8669    1.1373   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.9808   -1.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925    1.6142   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    2.4139    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1266    1.8410    1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    1.8992    2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    1.2223    3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    1.3056    4.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.6210    3.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1129    4.5149   -1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.4405   -1.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4930    3.8736   -3.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    0.6940   -4.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0130    2.0952   -4.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.1213   -5.4645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1457    0.0872   -6.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -2.0299   -9.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -3.3831   -8.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500   -3.7100  -10.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.0495   -6.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -3.4710   -6.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -2.0251   -4.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.5058   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -1.1121   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.7973    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -2.8274    4.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.7566    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -2.3001    5.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828   -4.5443    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -5.3543    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -4.3910    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.9152   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.8347   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.8394   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.3173   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.7946    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    2.4043    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    2.3494    4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.7566    5.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    0.8523    3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.9896    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    4.9281   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    5.3973   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.6981   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    3.5268   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    3.2490   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263    0.4667   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    2.1505   -5.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.2832   -6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.5466   -6.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12 14  1  0
 28 29  1  0
 28 14  2  0
  6  7  1  0
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 12 13  1  0
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 15 16  2  0
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  2  1  1  0
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  2  3  2  0
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  6  5  1  0
  8  9  1  0
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  8 57  1  1
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 26 65  1  0
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 39 72  1  0
 39 73  1  0
 39 74  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 25 64  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-2-{[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₁H₃₄O₁₉

Average Mass

710.5940 Da

Monoisotopic Mass

710.16943 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O1)C(O[H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])=C2O[H]

InChI Identifier

InChI=1S/C31H34O19/c1-10(32)44-8-19-22(38)25(41)27(43)30(48-19)50-29-26(42)23(39)20(9-45-11(2)33)49-31(29)47-18-7-16(37)21-15(36)6-17(46-28(21)24(18)40)12-3-4-13(34)14(35)5-12/h3-7,19-20,22-23,25-27,29-31,34-35,37-43H,8-9H2,1-2H3/t19-,20-,22-,23-,25-,26+,27-,29-,30+,31-/m1/s1

InChI Key

FTPMODVTXJGVCJ-YMRZOMLSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sideritis hyssopifolia	JEOL database	Rodriguez-Lyon, M. L., et al, Magn. Reson. Chem. 38, 684 (2000)
Stachys anisochila	Plant	KNApSAcK

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-7-o-glycoside
Flavone
Hydroxyflavonoid
8-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
Disaccharide
Chromone
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.83	ALOGPS
logP	-1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.74 m³·mol⁻¹	ChemAxon
Polarizability	68.37 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8525308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10349853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodriguez-Lyon, M. L., et al. (2000). Rodriguez-Lyon, M. L., et al, Magn. Reson. Chem. 38, 684 (2000). Mag. Reson. Chem..

Showing NP-Card for hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+ (NP0030414)

MOL for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

3D MOL for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

3D SDF for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

3D-SDF for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

PDB for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

3D PDB for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

SMILES for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

INCHI for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

Structure for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)

3D Structure for NP0030414 (hypolaetin 7-O-[6'''-O-acetyl-beta-D-allopyranosyl-(1 - 2)]-6''-O-acetyl-+)