Showing metabocard for Isorhamnetin 3-O-glucoside (MMDBc0033661)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:57:54 UTC
Update Date2022-08-31 22:37:33 UTC
Metabolite IDMMDBc0033661
Metabolite Identification
Common NameIsorhamnetin 3-O-glucoside
DescriptionIsorhamnetin 3-O-glucoside is the 3-glucoside of the flavonol Isorhamnetin, a type of polyphenol. Polyphenol are secondary plant metabolites and components of grapes, wines and beers. They contribute to the sensory characteristics of wine. Yeast can influence the polyphenolic wine composition by adsorbing them throught its cell wall during wine making. [Caridi 2004]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be276a900>


  Mrv0541 02241221432D          

 34 37  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 11 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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 16 20  1  0  0  0  0
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 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
  4 34  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be276a900>

HMDB0302682
     RDKit          3D
Isorhamnetin 3-beta-D-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.8697   -3.9997   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.5118   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -2.1807   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.2221   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    0.0798   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.1551   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.4309   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    3.4511   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    4.7465   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    5.8378   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    7.1355   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    5.6803   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    4.4006   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.3032   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    3.3254   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.0594   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.7711   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    0.9850   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -0.2738   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.7298    0.2174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4472   -0.6796    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.9096    1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4801   -0.5355    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.3124    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -2.4227    1.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5855   -2.7919    2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -2.8026    1.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3945   -4.1673    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -2.0391    0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5719   -1.7607    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.4274   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -0.4715   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.7726   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -2.7359   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -4.8666   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -4.4498   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -3.2442   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -1.5041   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    4.8834   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    7.6664   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    6.5118   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.5512   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    0.0189    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.4278    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    0.5552    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -0.7994    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -2.0798    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -2.8640    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -2.0883    3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -2.7591    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -4.7484    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -2.7152   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.8907    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    1.4455    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -0.1853    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736   -2.4791    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 20 43  1  1
 22 44  1  1
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  1
 28 51  1  0
 29 52  1  6
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be276a900>


  Mrv0541 02241221432D          

 34 37  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
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  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 10 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
  4 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033661

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1

> <INCHI_KEY>
CQLRUIIRRZYHHS-LFXZADKFSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39912475449547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.0010587600000000752

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762916979307633

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132811472945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
113.75779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be276a900>

HMDB0302682
     RDKit          3D
Isorhamnetin 3-beta-D-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.8697   -3.9997   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.5118   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -2.1807   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.2221   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    0.0798   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.1551   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.4309   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    3.4511   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    4.7465   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    5.8378   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    7.1355   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    5.6803   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    4.4006   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.3032   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    3.3254   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.0594   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.7711   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    0.9850   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -0.2738   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.7298    0.2174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4472   -0.6796    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.9096    1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4801   -0.5355    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.3124    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -2.4227    1.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5855   -2.7919    2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -2.8026    1.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3945   -4.1673    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -2.0391    0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5719   -1.7607    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.4274   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -0.4715   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.7726   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -2.7359   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -4.8666   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -4.4498   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -3.2442   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -1.5041   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    4.8834   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    7.6664   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    6.5118   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.5512   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    0.0189    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.4278    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    0.5552    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -0.7994    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -2.0798    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -2.8640    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -2.0883    3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -2.7591    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -4.7484    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -2.7152   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.8907    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    1.4455    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -0.1853    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736   -2.4791    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 20 43  1  1
 22 44  1  1
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  1
 28 51  1  0
 29 52  1  6
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END
Download

PDB for #<Metabolite:0x0000560be276a900>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16                                                            
CONECT   21   14                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   24                                                            
CONECT   34    4                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END
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3D PDB for #<Metabolite:0x0000560be276a900>

COMPND    HMDB0302682
HETATM    1  C1  UNL     1      -1.870  -4.000  -1.790  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.074  -3.512  -1.260  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.240  -2.181  -0.914  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.252  -1.222  -1.051  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.429   0.080  -0.708  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.462   1.155  -0.781  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.895   2.431  -0.697  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.090   3.451  -0.763  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.590   4.746  -0.672  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.754   5.838  -0.739  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.252   7.136  -0.648  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.591   5.680  -0.898  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.147   4.401  -0.996  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.480   4.303  -1.152  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.283   3.325  -0.925  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.781   2.059  -1.013  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.998   1.771  -1.160  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.141   0.985  -0.932  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.446  -0.274  -1.006  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.034  -0.730   0.217  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.447  -0.680   0.024  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.014  -0.910   1.270  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.480  -0.536   1.302  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.154  -1.312   0.351  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.925  -2.423   1.467  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.585  -2.792   2.628  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.491  -2.803   1.563  1.00  0.00           C  
HETATM   28  O10 UNL     1       1.395  -4.167   1.222  1.00  0.00           O  
HETATM   29  C19 UNL     1       0.542  -2.039   0.685  1.00  0.00           C  
HETATM   30  O11 UNL     1      -0.572  -1.761   1.539  1.00  0.00           O  
HETATM   31  C20 UNL     1      -3.693   0.427  -0.193  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.709  -0.472  -0.033  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.478  -1.773  -0.394  1.00  0.00           C  
HETATM   34  O12 UNL     1      -5.467  -2.736  -0.258  1.00  0.00           O  
HETATM   35  H1  UNL     1      -2.087  -4.867  -2.489  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.214  -4.450  -1.017  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.378  -3.244  -2.426  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.301  -1.504  -1.467  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.656   4.883  -0.546  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.547   7.666  -1.471  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.272   6.512  -0.955  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.064   3.551  -1.239  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.886   0.019   1.051  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.433  -0.428   2.071  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.622   0.555   1.136  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.912  -0.799   2.288  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.620  -2.080   0.773  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.413  -2.864   0.552  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.591  -2.088   3.318  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.216  -2.759   2.652  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.463  -4.748   2.015  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.166  -2.715  -0.110  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.373  -0.891   2.008  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.891   1.445   0.096  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.664  -0.185   0.361  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.374  -2.479   0.114  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   43
CONECT   21   22
CONECT   22   23   25   44
CONECT   23   24   45   46
CONECT   24   47
CONECT   25   26   27   48
CONECT   26   49
CONECT   27   28   29   50
CONECT   28   51
CONECT   29   30   52
CONECT   30   53
CONECT   31   32   54
CONECT   32   33   33   55
CONECT   33   34
CONECT   34   56
END
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SMILES for #<Metabolite:0x0000560be276a900>

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
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INCHI for #<Metabolite:0x0000560be276a900>

InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
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Synonyms
ValueSource
Isorhamnetin-3-oglucosideChEMBL
Isorhamnetin 3-glucosideChEMBL
Isorhamnetin 3-O-beta-D-glucopyranosideMeSH
Isorhamnetin-3-gluMeSH
Isorhamnetin 3-b-D-glucosideGenerator
Isorhamnetin 3-β-D-glucosideGenerator
Isorhamnetin 3-O-glucosideMeSH
Molecular FormulaC22H22O12
Average Mass478.4029
Monoisotopic Mass478.111126168
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI Identifier
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
InChI KeyCQLRUIIRRZYHHS-LFXZADKFSA-N