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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:23:13 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039850

Secondary Accession Numbers

HMDB39850

Metabolite Identification

Common Name

Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]

Description

Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside].

Structure

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

  Mrv0541 05061311262D          

 54 59  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 12  1  0  0  0  0
 30 21  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 29  2  0  0  0  0
 32 28  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  2  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47  3  1  0  0  0  0
 47 16  1  0  0  0  0
 48  9  1  0  0  0  0
 48 32  1  0  0  0  0
 49 11  1  0  0  0  0
 49 32  1  0  0  0  0
 50 10  1  0  0  0  0
 50 33  1  0  0  0  0
 51 17  1  0  0  0  0
 51 29  1  0  0  0  0
 52 18  1  0  0  0  0
 52 34  1  0  0  0  0
 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
 54 31  1  0  0  0  0
 54 34  1  0  0  0  0
M  END

HMDB0039850
     RDKit          3D
Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-g...
 96101  0  0  0  0  0  0  0  0999 V2000
    9.9667    1.9377    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    2.7203    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977    2.3966    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    1.2019    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    0.9119    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6539   -0.4121    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -1.3787    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -2.6070    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -3.5357    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -4.8450    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4530   -5.7365    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -5.2281    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -4.3168    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -4.7921    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3968   -0.7938    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.1308   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.7144    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.4226   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.1697   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    1.5817   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1052   -1.4305   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.3912   -2.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3838    1.0402    2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0565    3.2318   -2.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061311262D          

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M  END
> <DATABASE_ID>
HMDB0039850

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-15(37)7-13(35)8-17(19)51-29(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3

> <INCHI_KEY>
JWHAWYQFMISEEO-UHFFFAOYSA-N

> <FORMULA>
C34H42O20

> <MOLECULAR_WEIGHT>
770.6853

> <EXACT_MASS>
770.226943784

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
74.09783643912563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-1.4467925979999987

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762698658855182

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436131777455631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054946406606

> <JCHEM_POLAR_SURFACE_AREA>
313.44000000000005

> <JCHEM_REFRACTIVITY>
175.4970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039850
     RDKit          3D
Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-g...
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  -10.0924    1.0766   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6701   -2.2819    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3143   -3.2516    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -1.7910   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0491   -3.1222    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.4185    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    0.7212    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    2.0989   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    4.0611   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    3.8265   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.2043    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    2.2578    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    2.0652    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.7114   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    3.8549   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092    4.7407    0.2221 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
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 16 18  1  0
 18 19  1  0
 19 20  1  0
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  5 51  2  0
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 53 54  1  0
 53  3  1  0
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  1 55  1  0
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  1 57  1  0
  4 58  1  0
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 52 95  1  0
 54 96  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   47                                                            
CONECT    4    5   12                                                       
CONECT    5    4   14                                                       
CONECT    6   12   16                                                       
CONECT    7   13   15                                                       
CONECT    8   13   17                                                       
CONECT    9   18   48                                                       
CONECT   10    1   20   50                                                  
CONECT   11    2   21   49                                                  
CONECT   12    4    6   29                                                  
CONECT   13    7    8   35                                                  
CONECT   14    5   16   36                                                  
CONECT   15    7   19   37                                                  
CONECT   16    6   14   47                                                  
CONECT   17    8   19   51                                                  
CONECT   18    9   22   52                                                  
CONECT   19   15   17   23                                                  
CONECT   20   10   24   38                                                  
CONECT   21   11   30   39                                                  
CONECT   22   18   25   40                                                  
CONECT   23   19   31   41                                                  
CONECT   24   20   26   42                                                  
CONECT   25   22   27   43                                                  
CONECT   26   24   33   44                                                  
CONECT   27   25   34   45                                                  
CONECT   28   30   32   46                                                  
CONECT   29   12   31   51                                                  
CONECT   30   21   28   53                                                  
CONECT   31   23   29   54                                                  
CONECT   32   28   48   49                                                  
CONECT   33   26   50   53                                                  
CONECT   34   27   52   54                                                  
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47    3   16                                                       
CONECT   48    9   32                                                       
CONECT   49   11   32                                                       
CONECT   50   10   33                                                       
CONECT   51   17   29                                                       
CONECT   52   18   34                                                       
CONECT   53   30   33                                                       
CONECT   54   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0039850
HETATM    1  C1  UNL     1       9.967   1.938   2.309  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.263   2.720   1.393  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.098   2.397   0.736  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.428   1.202   0.890  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.239   0.912   0.202  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.654  -0.412   0.358  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.423  -1.379   0.886  1.00  0.00           O  
HETATM    8  C6  UNL     1       6.012  -2.607   1.066  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.881  -3.536   1.622  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.542  -4.845   1.850  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.453  -5.737   2.412  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.269  -5.228   1.499  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.364  -4.317   0.934  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.127  -4.792   0.620  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.744  -3.024   0.726  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.886  -2.088   0.177  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.715  -2.373  -0.164  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.397  -0.794   0.019  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.493   0.131  -0.510  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.494   0.714   0.268  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.248   0.423  -0.308  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.945   1.170  -1.413  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.509   1.582  -1.467  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.354   0.479  -1.542  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.687   0.867  -1.549  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.298   0.678  -2.786  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.607  -0.614  -3.105  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.770  -0.557  -4.106  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.105  -1.430  -1.942  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.047  -2.391  -2.291  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.633  -0.468  -0.903  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.294  -1.136   0.123  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.615  -0.725   0.280  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.858  -0.227   1.551  1.00  0.00           O  
HETATM   35  C23 UNL     1      -8.043   0.483   1.535  1.00  0.00           C  
HETATM   36  C24 UNL     1      -8.384   1.040   2.904  1.00  0.00           C  
HETATM   37  C25 UNL     1      -9.230  -0.313   1.043  1.00  0.00           C  
HETATM   38  O13 UNL     1      -9.706   0.168  -0.183  1.00  0.00           O  
HETATM   39  C26 UNL     1      -8.817  -1.768   0.900  1.00  0.00           C  
HETATM   40  O14 UNL     1      -8.619  -2.293   2.171  1.00  0.00           O  
HETATM   41  C27 UNL     1      -7.584  -1.861   0.037  1.00  0.00           C  
HETATM   42  O15 UNL     1      -7.018  -3.115   0.236  1.00  0.00           O  
HETATM   43  C28 UNL     1      -3.451   0.319  -0.387  1.00  0.00           C  
HETATM   44  O16 UNL     1      -3.800   1.260   0.570  1.00  0.00           O  
HETATM   45  C29 UNL     1       1.807   2.347  -1.693  1.00  0.00           C  
HETATM   46  O17 UNL     1       1.056   3.232  -2.503  1.00  0.00           O  
HETATM   47  C30 UNL     1       2.193   3.109  -0.469  1.00  0.00           C  
HETATM   48  O18 UNL     1       3.301   3.934  -0.660  1.00  0.00           O  
HETATM   49  C31 UNL     1       2.519   2.133   0.630  1.00  0.00           C  
HETATM   50  O19 UNL     1       3.575   2.558   1.435  1.00  0.00           O  
HETATM   51  C32 UNL     1       5.785   1.891  -0.633  1.00  0.00           C  
HETATM   52  C33 UNL     1       6.437   3.121  -0.818  1.00  0.00           C  
HETATM   53  C34 UNL     1       7.601   3.364  -0.123  1.00  0.00           C  
HETATM   54  O20 UNL     1       8.255   4.584  -0.301  1.00  0.00           O  
HETATM   55  H1  UNL     1      10.822   1.430   1.833  1.00  0.00           H  
HETATM   56  H2  UNL     1      10.383   2.651   3.080  1.00  0.00           H  
HETATM   57  H3  UNL     1       9.324   1.170   2.801  1.00  0.00           H  
HETATM   58  H4  UNL     1       7.808   0.453   1.551  1.00  0.00           H  
HETATM   59  H5  UNL     1       7.889  -3.235   1.901  1.00  0.00           H  
HETATM   60  H6  UNL     1       8.081  -6.284   1.802  1.00  0.00           H  
HETATM   61  H7  UNL     1       4.969  -6.268   1.670  1.00  0.00           H  
HETATM   62  H8  UNL     1       2.313  -4.474   0.244  1.00  0.00           H  
HETATM   63  H9  UNL     1       2.496   0.133   1.240  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.080   0.473  -2.299  1.00  0.00           H  
HETATM   65  H11 UNL     1      -0.675   2.187  -2.383  1.00  0.00           H  
HETATM   66  H12 UNL     1      -0.773   2.219  -0.606  1.00  0.00           H  
HETATM   67  H13 UNL     1      -2.679   1.999  -1.435  1.00  0.00           H  
HETATM   68  H14 UNL     1      -2.803  -1.172  -3.633  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.433  -1.418  -4.039  1.00  0.00           H  
HETATM   70  H16 UNL     1      -5.401   0.357  -3.898  1.00  0.00           H  
HETATM   71  H17 UNL     1      -4.406  -0.503  -5.149  1.00  0.00           H  
HETATM   72  H18 UNL     1      -3.242  -2.000  -1.514  1.00  0.00           H  
HETATM   73  H19 UNL     1      -4.589  -3.088  -2.841  1.00  0.00           H  
HETATM   74  H20 UNL     1      -5.334   0.245  -1.368  1.00  0.00           H  
HETATM   75  H21 UNL     1      -6.846   0.069  -0.452  1.00  0.00           H  
HETATM   76  H22 UNL     1      -7.902   1.349   0.858  1.00  0.00           H  
HETATM   77  H23 UNL     1      -8.387   0.237   3.678  1.00  0.00           H  
HETATM   78  H24 UNL     1      -9.419   1.432   2.854  1.00  0.00           H  
HETATM   79  H25 UNL     1      -7.730   1.868   3.217  1.00  0.00           H  
HETATM   80  H26 UNL     1     -10.050  -0.304   1.801  1.00  0.00           H  
HETATM   81  H27 UNL     1     -10.092   1.077  -0.014  1.00  0.00           H  
HETATM   82  H28 UNL     1      -9.670  -2.282   0.369  1.00  0.00           H  
HETATM   83  H29 UNL     1      -8.314  -3.252   2.115  1.00  0.00           H  
HETATM   84  H30 UNL     1      -7.939  -1.791  -1.031  1.00  0.00           H  
HETATM   85  H31 UNL     1      -6.049  -3.122   0.220  1.00  0.00           H  
HETATM   86  H32 UNL     1      -2.777  -0.419   0.130  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.065   0.721   1.385  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.697   2.099  -2.319  1.00  0.00           H  
HETATM   89  H35 UNL     1       0.813   4.061  -2.011  1.00  0.00           H  
HETATM   90  H36 UNL     1       1.374   3.827  -0.152  1.00  0.00           H  
HETATM   91  H37 UNL     1       3.651   4.204   0.230  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.619   2.258   1.358  1.00  0.00           H  
HETATM   93  H39 UNL     1       3.512   2.065   2.287  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.873   1.711  -1.194  1.00  0.00           H  
HETATM   95  H41 UNL     1       6.022   3.855  -1.496  1.00  0.00           H  
HETATM   96  H42 UNL     1       9.109   4.741   0.222  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4   53
CONECT    4    5   58
CONECT    5    6   51   51
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   59
CONECT   10   11   12   12
CONECT   11   60
CONECT   12   13   61
CONECT   13   14   15   15
CONECT   14   62
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   49   63
CONECT   21   22
CONECT   22   23   45   64
CONECT   23   24   65   66
CONECT   24   25
CONECT   25   26   43   67
CONECT   26   27
CONECT   27   28   29   68
CONECT   28   69   70   71
CONECT   29   30   31   72
CONECT   30   73
CONECT   31   32   43   74
CONECT   32   33
CONECT   33   34   41   75
CONECT   34   35
CONECT   35   36   37   76
CONECT   36   77   78   79
CONECT   37   38   39   80
CONECT   38   81
CONECT   39   40   41   82
CONECT   40   83
CONECT   41   42   84
CONECT   42   85
CONECT   43   44   86
CONECT   44   87
CONECT   45   46   47   88
CONECT   46   89
CONECT   47   48   49   90
CONECT   48   91
CONECT   49   50   92
CONECT   50   93
CONECT   51   52   94
CONECT   52   53   53   95
CONECT   53   54
CONECT   54   96
END

HMDB0039850
     RDKit          3D
Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-g...
 96101  0  0  0  0  0  0  0  0999 V2000
    9.9667    1.9377    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    2.7203    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977    2.3966    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    1.2019    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    0.9119    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6539   -0.4121    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -1.3787    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -2.6070    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -3.5357    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -4.8450    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4530   -5.7365    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -5.2281    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -4.3168    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -4.7921    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.0245    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -2.0877    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -2.3734   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.7938    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.1308   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.7144    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.4226   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.1697   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    1.5817   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    0.4788   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    0.8672   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.6782   -2.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -0.6144   -3.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.5573   -4.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -1.4305   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.3912   -2.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -0.4678   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -1.1363    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -0.7251    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8581   -0.2270    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0434    0.4829    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3838    1.0402    2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2299   -0.3135    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7057    0.1683   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8166   -1.7680    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6186   -2.2930    2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835   -1.8615    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184   -3.1150    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.3193   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    1.2602    0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    2.3466   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    3.2318   -2.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    3.1086   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    3.9336   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    2.1328    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    2.5577    1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    1.8909   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    3.1205   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008    3.3640   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    4.5842   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    1.4297    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3834    2.6514    3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244    1.1701    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    0.4526    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -3.2350    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -6.2842    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -6.2681    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -4.4742    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.1327    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    0.4725   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    2.1865   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    2.2193   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.9985   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.1719   -3.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.4178   -4.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    0.3571   -3.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -0.5031   -5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -2.0002   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -3.0879   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    0.2453   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    0.0694   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9023    1.3495    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3871    0.2368    3.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4190    1.4318    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    1.8680    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504   -0.3037    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0924    1.0766   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6701   -2.2819    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3143   -3.2516    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -1.7910   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0491   -3.1222    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.4185    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    0.7212    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    2.0989   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    4.0611   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    3.8265   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.2043    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    2.2578    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    2.0652    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.7114   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    3.8549   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092    4.7407    0.2221 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
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  9 10  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₂₀

Average Molecular Weight

770.6853

Monoisotopic Molecular Weight

770.226943784

IUPAC Name

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

Traditional Name

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

CAS Registry Number

122342-15-8

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-15(37)7-13(35)8-17(19)51-29(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3

InChI Key

JWHAWYQFMISEEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039850)
Cytoplasm (HMDB: HMDB0039850)

Source

Exogenous

Exogenous (HMDB: HMDB0039850)

Food

Food (HMDB: HMDB0039850)

Endogenous

Plant

Plant (HMDB: HMDB0039850)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039850)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.74 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-1.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.5 m³·mol⁻¹	ChemAxon
Polarizability	74.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	255.996	30932474
DeepCCS	[M-H]-	253.971	30932474
DeepCCS	[M-2H]-	287.209	30932474
DeepCCS	[M+Na]+	261.779	30932474
AllCCS	[M+H]+	256.1	32859911
AllCCS	[M+H-H2O]+	255.9	32859911
AllCCS	[M+NH4]+	256.3	32859911
AllCCS	[M+Na]+	256.3	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	257.4	32859911
AllCCS	[M+HCOO]-	262.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	6456.0	Standard polar	33892256
Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5867.7	Standard non polar	33892256
Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	6769.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-0ldi-0109107600-4ce41d537e6d2435f373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-014i-0229203000-63409131e598300563e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-066r-0529001000-4b6e17648dcfedb203f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-014i-2249204800-75be3212d02b101900da	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-014j-2579005200-8cfb57de5216f482468c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-014j-2479000000-abd3031fd59efb306b9c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-014i-0009000200-8a22d4d2f260cebb05c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-01i0-0009000900-fdc599b0f3a05c1430fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-014i-0000000900-6e84147b26e5576aa4ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-014i-0005000900-5f93d2ac7b247b13bab5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-03xr-0019000100-9361dfaeeda32917046f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019506

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

131752732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] (HMDB0039850)

MOL for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D MOL for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D SDF for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D-SDF for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

PDB for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D PDB for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

SMILES for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

INCHI for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

Structure for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D Structure for HMDB0039850 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra