NP-MRD: Showing NP-Card for meehanioside B (NP0040113)

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Record Information

Version

2.0

Created at

2021-06-20 22:22:05 UTC

Updated at

2021-06-30 00:13:50 UTC

NP-MRD ID

NP0040113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

meehanioside B

Provided By

JEOL Database JEOL Logo

Description

(2R)-3-(3,4-dihydroxyphenyl)-2-{[(3S)-3-(3,4-dihydroxyphenyl)-3-[2-(2-{[(2R,3R,4R,5S,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-4,5-dihydroxyphenyl]propanoyl]oxy}propanoic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. meehanioside B is found in Meehania urticifolia. meehanioside B was first documented in 2011 (Murata, T. et al.). Based on a literature review very few articles have been published on (2R)-3-(3,4-dihydroxyphenyl)-2-{[(3S)-3-(3,4-dihydroxyphenyl)-3-[2-(2-{[(2R,3R,4R,5S,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-4,5-dihydroxyphenyl]propanoyl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100223D          

102106  0  0  0  0            999 V2000
   -3.8311   -4.1493    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.0519    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -2.7589    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.6383    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -1.3640   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -2.3857   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -2.0898   -3.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -0.7712   -3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -0.4266   -5.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    0.2500   -2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    1.5472   -3.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.0328   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -1.9910    2.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -2.2341    4.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1063   -0.8423    4.8702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8740   -0.8614    6.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2454   -1.1639    5.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.3467    5.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -0.5691    4.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2954    0.2020    4.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5913    4.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0292    2.4585    3.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5513    2.7596    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    3.8167    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    4.1290    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    5.1385    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    3.4110   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.7246   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    2.3894   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.0341    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    0.8619    1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2042   -0.4367    0.6354 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0752   -1.6484    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.7303    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.6509    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -3.7946    0.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1877   -4.6903   -1.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1522   -4.0528   -2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -4.7028   -3.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -4.1541   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -2.9502   -5.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -2.3561   -6.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -2.3182   -4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.1432   -4.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -2.8671   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -4.6076    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -4.4738    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -5.5664    1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    1.1685    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.9818    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    2.2649    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    1.7265   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    1.9479   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.9300   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    0.3852   -2.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    0.6644   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -2.0792    3.9757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2194   -2.4649    2.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -2.9319    4.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6024   -3.1838    5.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -3.5678   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.8579    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -3.4309   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -2.8981   -4.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.2385   -5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.4713   -4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.7827   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   -2.8371    4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.1191    4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    0.1188    6.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -1.5948    6.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -1.1765    6.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.2496    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    1.8566    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.7700    5.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    2.0192    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    3.4191    4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    4.3931    2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    5.1691   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    2.9684   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.8543   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    0.7007    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.5541    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.4142   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -3.4632   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -5.1010   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -5.5438   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -5.6397   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -4.6511   -5.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -1.5925   -6.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.7706   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -2.3614   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -5.9769    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.3955    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    2.8915    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    2.5237   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.7446   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.0630   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -2.2579    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.2935    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -3.9097    3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -2.3618    6.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0  0  0  0
  7  6  2  0  0  0  0
 33 34  2  0  0  0  0
 25 24  2  0  0  0  0
 54 55  1  0  0  0  0
  4  3  2  0  0  0  0
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 36 37  1  0  0  0  0
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  3  2  1  0  0  0  0
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  6  5  1  0  0  0  0
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  2 13  1  0  0  0  0
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  8  7  1  0  0  0  0
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 10  8  2  0  0  0  0
 31 32  1  0  0  0  0
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 18 19  1  0  0  0  0
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 59 60  1  0  0  0  0
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  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
 33 35  1  0  0  0  0
 10 11  1  0  0  0  0
 27 25  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
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 11 66  1  0  0  0  0
  9 65  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -3.8311   -4.1493    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.0519    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -2.7589    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.6383    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -1.3640   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -2.3857   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -2.0898   -3.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -0.7712   -3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -0.4266   -5.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    0.2500   -2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    1.5472   -3.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.0328   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -1.9910    2.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -2.2341    4.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1063   -0.8423    4.8702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8740   -0.8614    6.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454   -1.1639    5.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.3467    5.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -0.5691    4.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2954    0.2020    4.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5913    4.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    2.4585    3.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    2.7596    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    3.8167    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    4.1290    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    5.1385    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    3.4110   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.7246   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    2.3894   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.0341    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    0.8619    1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2042   -0.4367    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752   -1.6484    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.7303    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100223D          

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M  END
> <DATABASE_ID>
NP0040113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C(O[H])=C1[H])C1=C(C([H])=C(O[H])C(O[H])=C1[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H42O19/c42-18-34-39(60-35(51)8-3-19-1-5-25(43)28(46)11-19)37(53)38(54)41(59-34)57-10-9-22-15-31(49)32(50)16-23(22)24(21-4-7-27(45)30(48)14-21)17-36(52)58-33(40(55)56)13-20-2-6-26(44)29(47)12-20/h1-8,11-12,14-16,24,33-34,37-39,41-50,53-54H,9-10,13,17-18H2,(H,55,56)/b8-3+/t24-,33+,34+,37+,38+,39+,41+/m0/s1

> <INCHI_KEY>
KYZSCIOESAOLNH-GDODYYSBSA-N

> <FORMULA>
C41H42O19

> <MOLECULAR_WEIGHT>
838.768

> <EXACT_MASS>
838.232029132

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.71438476148813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(3S)-3-(3,4-dihydroxyphenyl)-3-[2-(2-{[(2R,3R,4R,5S,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-4,5-dihydroxyphenyl]propanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.6811977503333324

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.719203760090005

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.106392456318567

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761243753401

> <JCHEM_POLAR_SURFACE_AREA>
330.89000000000004

> <JCHEM_REFRACTIVITY>
205.9759

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(3S)-3-(3,4-dihydroxyphenyl)-3-[2-(2-{[(2R,3R,4R,5S,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-4,5-dihydroxyphenyl]propanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -3.8311   -4.1493    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.0519    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1876   -1.3640   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 83  1  0
 32 84  1  0
 36 85  1  6
 55 97  1  0
 53 96  1  0
 37 86  1  0
 37 87  1  0
 45 92  1  0
 40 89  1  0
 39 88  1  0
 48 93  1  0
 44 91  1  0
 42 90  1  0
 22 76  1  0
 22 77  1  0
 21 74  1  0
 21 75  1  0
 60102  1  0
 19 73  1  6
 14 68  1  1
 59101  1  6
 57 99  1  1
 58100  1  0
 16 70  1  0
 16 71  1  0
 15 69  1  6
 17 72  1  0
 11 66  1  0
  9 65  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.831  -4.149   2.349  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.457  -3.052   1.966  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.197  -2.759   0.539  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.598  -1.638   0.103  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.188  -1.364  -1.285  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.913  -2.386  -2.209  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.418  -2.090  -3.485  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.165  -0.771  -3.827  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.623  -0.427  -5.034  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.441   0.250  -2.925  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.171   1.547  -3.273  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.956  -0.033  -1.665  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.169  -1.991   2.753  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.079  -2.234   4.183  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.106  -0.842   4.870  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.874  -0.861   6.197  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.245  -1.164   5.980  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.774  -0.347   5.142  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.909  -0.569   4.023  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.295   0.202   4.124  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.029   1.591   4.336  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.029   2.458   3.564  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.551   2.760   2.152  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.377   3.817   2.017  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.919   4.129   0.780  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.833   5.138   0.684  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.559   3.411  -0.346  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.167   3.725  -1.530  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.376   2.389  -0.250  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.941   2.034   0.999  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.930   0.862   1.033  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.204  -0.437   0.635  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.075  -1.648   0.855  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.011  -1.730   1.638  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.689  -2.651   0.015  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.557  -3.795   0.017  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.188  -4.690  -1.175  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.152  -4.053  -2.554  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.400  -4.703  -3.555  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.271  -4.154  -4.832  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.893  -2.950  -5.107  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.700  -2.356  -6.322  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.684  -2.318  -4.152  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.275  -1.143  -4.525  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.833  -2.867  -2.882  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.392  -4.608   1.303  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.526  -4.474   2.157  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.333  -5.566   1.437  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.201   1.169   0.232  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.193   1.982   0.817  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.389   2.265   0.149  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.600   1.726  -1.111  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.752   1.948  -1.814  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.627   0.930  -1.705  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.855   0.385  -2.940  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.428   0.664  -1.060  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.548  -2.079   3.976  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.219  -2.465   2.636  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.733  -2.932   4.489  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.602  -3.184   5.896  0.00  0.00           O+0
HETATM   61  H   UNK     0      -3.475  -3.568  -0.126  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.330  -0.858   0.813  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.053  -3.431  -1.945  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.224  -2.898  -4.181  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.274  -1.238  -5.453  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.872   1.471  -4.207  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.158   0.783  -0.976  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.936  -2.837   4.503  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.597  -0.119   4.205  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.807   0.119   6.682  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.454  -1.595   6.892  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.678  -1.177   6.852  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.397  -0.250   3.093  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.003   1.857   4.074  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.158   1.770   5.410  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.030   2.019   3.570  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.134   3.419   4.086  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.694   4.393   2.883  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.054   5.169  -0.269  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.046   2.968  -2.145  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.666   1.854  -1.150  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.269   0.701   2.061  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.295  -0.554   1.229  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.894  -0.414  -0.415  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.600  -3.463  -0.063  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.186  -5.101  -0.983  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.876  -5.544  -1.221  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.891  -5.640  -3.335  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.674  -4.651  -5.590  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.316  -1.593  -6.311  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.785  -0.771  -3.774  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.456  -2.361  -2.152  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.142  -5.977   2.308  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.036   2.396   1.812  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.131   2.892   0.632  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.323   2.524  -1.276  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.736   0.745  -3.188  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.686   0.063  -1.575  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.343  -2.258   4.590  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.308  -3.293   2.693  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.707  -3.910   3.996  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.287  -2.362   6.317  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   13    1                                                  
CONECT    3    4    2   61                                                  
CONECT    4    3    5   62                                                  
CONECT    5    6   12    4                                                  
CONECT    6    7    5   63                                                  
CONECT    7    6    8   64                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   65                                                       
CONECT   10   12    8   11                                                  
CONECT   11   10   66                                                       
CONECT   12    5   10   67                                                  
CONECT   13    2   14                                                       
CONECT   14   59   15   13   68                                             
CONECT   15   14   18   16   69                                             
CONECT   16   17   15   70   71                                             
CONECT   17   16   72                                                       
CONECT   18   15   19                                                       
CONECT   19   57   18   20   73                                             
CONECT   20   21   19                                                       
CONECT   21   22   20   74   75                                             
CONECT   22   23   21   76   77                                             
CONECT   23   24   30   22                                                  
CONECT   24   25   23   78                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   79                                                       
CONECT   27   28   29   25                                                  
CONECT   28   27   80                                                       
CONECT   29   30   27   81                                                  
CONECT   30   23   31   29                                                  
CONECT   31   30   49   32   82                                             
CONECT   32   31   33   83   84                                             
CONECT   33   34   32   35                                                  
CONECT   34   33                                                            
CONECT   35   36   33                                                       
CONECT   36   35   37   46   85                                             
CONECT   37   36   38   86   87                                             
CONECT   38   37   45   39                                                  
CONECT   39   40   38   88                                                  
CONECT   40   41   39   89                                                  
CONECT   41   43   40   42                                                  
CONECT   42   41   90                                                       
CONECT   43   45   41   44                                                  
CONECT   44   43   91                                                       
CONECT   45   38   43   92                                                  
CONECT   46   36   48   47                                                  
CONECT   47   46                                                            
CONECT   48   46   93                                                       
CONECT   49   56   50   31                                                  
CONECT   50   49   51   94                                                  
CONECT   51   50   52   95                                                  
CONECT   52   53   51   54                                                  
CONECT   53   52   96                                                       
CONECT   54   55   52   56                                                  
CONECT   55   54   97                                                       
CONECT   56   49   54   98                                                  
CONECT   57   19   59   58   99                                             
CONECT   58   57  100                                                       
CONECT   59   57   14   60  101                                             
CONECT   60   59  102                                                       
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   26                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   42                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   48                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   53                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
CONECT   99   57                                                            
CONECT  100   58                                                            
CONECT  101   59                                                            
CONECT  102   60                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  212    0
END

RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -3.8311   -4.1493    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.0519    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -2.7589    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.6383    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -1.3640   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -2.3857   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -2.0898   -3.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -0.7712   -3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -0.4266   -5.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    0.2500   -2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    1.5472   -3.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.0328   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -1.9910    2.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -2.2341    4.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1063   -0.8423    4.8702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8740   -0.8614    6.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454   -1.1639    5.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.3467    5.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -0.5691    4.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2954    0.2020    4.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5913    4.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    2.4585    3.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    2.7596    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    3.8167    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    4.1290    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    5.1385    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    3.4110   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.7246   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    2.3894   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.0341    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    0.8619    1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2042   -0.4367    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752   -1.6484    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.7303    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.6509    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -3.7946    0.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1877   -4.6903   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -4.0528   -2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -4.7028   -3.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -4.1541   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -2.9502   -5.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -2.3561   -6.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -2.3182   -4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.1432   -4.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -2.8671   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -4.6076    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -4.4738    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -5.5664    1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    1.1685    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.9818    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    2.2649    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    1.7265   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    1.9479   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.9300   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    0.3852   -2.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    0.6644   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -2.0792    3.9757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2194   -2.4649    2.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5973   -0.1191    4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    0.1188    6.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -1.5948    6.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -1.1765    6.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0026    1.8566    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.7700    5.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    2.0192    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    3.4191    4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    4.3931    2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    5.1691   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    2.9684   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.8543   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    0.7007    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.5541    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.4142   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -3.4632   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -5.1010   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -5.5438   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -5.6397   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -4.6511   -5.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -1.5925   -6.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.7706   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -2.3614   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -5.9769    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.3955    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    2.8915    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    2.5237   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.7446   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.0630   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -2.2579    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.2935    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -3.9097    3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -2.3618    6.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
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  9 65  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R)-3-(3,4-Dihydroxyphenyl)-2-{[(3S)-3-(3,4-dihydroxyphenyl)-3-[2-(2-{[(2R,3R,4R,5S,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-4,5-dihydroxyphenyl]propanoyl]oxy}propanoate	Generator

Chemical Formula

C₄₁H₄₂O₁₉

Average Mass

838.7680 Da

Monoisotopic Mass

838.23203 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C(O[H])=C1[H])C1=C(C([H])=C(O[H])C(O[H])=C1[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C41H42O19/c42-18-34-39(60-35(51)8-3-19-1-5-25(43)28(46)11-19)37(53)38(54)41(59-34)57-10-9-22-15-31(49)32(50)16-23(22)24(21-4-7-27(45)30(48)14-21)17-36(52)58-33(40(55)56)13-20-2-6-26(44)29(47)12-20/h1-8,11-12,14-16,24,33-34,37-39,41-50,53-54H,9-10,13,17-18H2,(H,55,56)/b8-3+/t24-,33+,34+,37+,38+,39+,41+/m0/s1

InChI Key

KYZSCIOESAOLNH-GDODYYSBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Meehania urticifolia	JEOL database	Murata, T. et al, Chem. Pharm. Bull. 59, 88 (2011).

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Depside backbone
Diphenylmethane
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
3-phenylpropanoic-acid
Tyrosol derivative
Tricarboxylic acid or derivatives
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.76	ALOGPS
logP	3.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	330.89 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	205.98 m³·mol⁻¹	ChemAxon
Polarizability	80.71 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

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

50992548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Murata, T. et al. (2011). Murata, T. et al, Chem. Pharm. Bull. 59, 88 (2011).. Chem. Pharm. Bull..

Showing NP-Card for meehanioside B (NP0040113)

MOL for NP0040113 (meehanioside B)

3D MOL for NP0040113 (meehanioside B)

3D SDF for NP0040113 (meehanioside B)

3D-SDF for NP0040113 (meehanioside B)

PDB for NP0040113 (meehanioside B)

3D PDB for NP0040113 (meehanioside B)

SMILES for NP0040113 (meehanioside B)

INCHI for NP0040113 (meehanioside B)

Structure for NP0040113 (meehanioside B)

3D Structure for NP0040113 (meehanioside B)