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

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:57:54 UTC

Update Date

2022-08-31 22:37:33 UTC

Metabolite ID

MMDBc0033661

Metabolite Identification

Common Name

Isorhamnetin 3-O-glucoside

Description

Isorhamnetin 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

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


  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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

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


  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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

$$$$

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

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

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

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

Synonyms

Value	Source
Isorhamnetin-3-oglucoside	ChEMBL
Isorhamnetin 3-glucoside	ChEMBL
Isorhamnetin 3-O-beta-D-glucopyranoside	MeSH
Isorhamnetin-3-glu	MeSH
Isorhamnetin 3-b-D-glucoside	Generator
Isorhamnetin 3-β-D-glucoside	Generator
Isorhamnetin 3-O-glucoside	MeSH

Molecular Formula

C₂₂H₂₂O₁₂

Average Mass

478.4029

Monoisotopic Mass

478.111126168

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

CQLRUIIRRZYHHS-LFXZADKFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	0.64	ALOGPS
logP	0.0011	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.76 m³·mol⁻¹	ChemAxon
Polarizability	45.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-0109800000-1fb63c3c5d290ba580ed	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0149100000-caab063b1c5e23ef7519	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy0-4879000000-0d2986b183e27f3e8e50	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-1105900000-d75d032abbcba4b9ce54	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2179300000-274bc295dd8a89dfc6e2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-3293000000-e20369b030c75350b7fc	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-eb5beabac8fd02bbd315	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0005900000-2e73155f50b1e219d0c3	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0019100000-eaa122d134bed43dafd7	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009200000-b7d831e7c041b4089664	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0190-0009900000-6eb06f25836eb1f2fbe2	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-235a2c69093cac80b556	2021-10-21	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Fruit	Hippophae rhamnoides	FooDB	31437929
Plant		Fragaria x ananassa	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0302682

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005749

KNApSAcK ID

C00005525

Chemspider ID

4477169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

75750

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

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

MOL for #<Metabolite:0x00005634c2c16d10>

3D MOL for #<Metabolite:0x00005634c2c16d10>

3D SDF for #<Metabolite:0x00005634c2c16d10>

3D-SDF for #<Metabolite:0x00005634c2c16d10>

PDB for #<Metabolite:0x00005634c2c16d10>

3D PDB for #<Metabolite:0x00005634c2c16d10>

SMILES for #<Metabolite:0x00005634c2c16d10>

INCHI for #<Metabolite:0x00005634c2c16d10>

Structure for #<Metabolite:0x00005634c2c16d10>

3D Structure for #<Metabolite:0x00005634c2c16d10>