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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:15 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038252

Secondary Accession Numbers

HMDB38252

Metabolite Identification

Common Name

Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside]

Description

Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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. Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] has been detected, but not quantified in, fats and oils. This could make isorhamnetin 3-O-[4-hydroxy-e-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside].

Structure

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


  Mrv0541 05061310192D          

 55 60  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    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
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -9.0750    0.0000 O   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
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    7.1447   -2.4750    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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 15  1  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  2  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 10  1  0  0  0  0
 26 21  2  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 33 17  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  2  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 35  1  0  0  0  0
 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 25  2  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
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 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49  2  1  0  0  0  0
 49 22  1  0  0  0  0
 50 14  1  0  0  0  0
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 51 15  1  0  0  0  0
 51 37  1  0  0  0  0
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 54 34  1  0  0  0  0
 54 37  1  0  0  0  0
 55 35  1  0  0  0  0
 55 36  1  0  0  0  0
M  END

HMDB0038252
     RDKit          3D
Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-r...
 93 98  0  0  0  0  0  0  0  0999 V2000
   -0.5143    3.5699   -2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    4.0768   -2.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.5275   -2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.4777   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    1.9365   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.8201    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    0.6817    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -0.2553    2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -0.3517    3.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935   -1.3124    4.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -1.3437    5.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -2.2330    4.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -2.1816    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1796   -1.2044    2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.0842    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -1.8806    1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.0741    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.0141   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -0.8871   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.2386   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -1.1881   -3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -1.3532   -2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -2.4658   -3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8611   -1.1223   -4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -1.3409   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2242    0.2667   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5048    2.9733    3.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3390    5.3256    4.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7226    3.0121    4.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -3.5887    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1419   -1.7492   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2889    6.2143    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2337    5.5117   -3.2035 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
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 24 26  1  0
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 32 33  1  0
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 34 35  1  0
 35 36  2  0
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M  END


  Mrv0541 05061310192D          

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M  END
> <DATABASE_ID>
HMDB0038252

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+

> <INCHI_KEY>
NACZCQPMPCWDEE-BJMVGYQFSA-N

> <FORMULA>
C37H38O18

> <MOLECULAR_WEIGHT>
770.6868

> <EXACT_MASS>
770.205814412

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
74.91267735660395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.007458477333334

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.672989404894832

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.435658603399316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925390867313

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
186.17600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038252
     RDKit          3D
Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-r...
 93 98  0  0  0  0  0  0  0  0999 V2000
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    4.8970    0.8624    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    4.1907    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889    6.2143    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.3471    4.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    4.1914    6.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    2.1247    5.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -3.7835    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -4.9999    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -4.7214   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -4.7461   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -3.2985   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -2.3174   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    2.0772    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    3.8854   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    5.5117   -3.2035 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
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 12 13  1  0
 13 14  1  0
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 53 92  1  0
 55 93  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -13.860   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      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.336  -6.930   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
HETATM   55  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   49                                                            
CONECT    3    7   16                                                       
CONECT    4    8   16                                                       
CONECT    5   10   16                                                       
CONECT    6    9   17                                                       
CONECT    7    3   18                                                       
CONECT    8    4   18                                                       
CONECT    9    6   20                                                       
CONECT   10    5   25                                                       
CONECT   11   17   22                                                       
CONECT   12   19   21                                                       
CONECT   13   19   23                                                       
CONECT   14   24   50                                                       
CONECT   15    1   27   51                                                  
CONECT   16    3    4    5                                                  
CONECT   17    6   11   33                                                  
CONECT   18    7    8   38                                                  
CONECT   19   12   13   39                                                  
CONECT   20    9   22   40                                                  
CONECT   21   12   26   41                                                  
CONECT   22   11   20   49                                                  
CONECT   23   13   26   52                                                  
CONECT   24   14   28   53                                                  
CONECT   25   10   42   50                                                  
CONECT   26   21   23   29                                                  
CONECT   27   15   31   43                                                  
CONECT   28   24   30   44                                                  
CONECT   29   26   34   45                                                  
CONECT   30   28   32   46                                                  
CONECT   31   27   35   47                                                  
CONECT   32   30   36   48                                                  
CONECT   33   17   34   52                                                  
CONECT   34   29   33   54                                                  
CONECT   35   31   37   55                                                  
CONECT   36   32   53   55                                                  
CONECT   37   35   51   54                                                  
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   25                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49    2   22                                                       
CONECT   50   14   25                                                       
CONECT   51   15   37                                                       
CONECT   52   23   33                                                       
CONECT   53   24   36                                                       
CONECT   54   34   37                                                       
CONECT   55   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0038252
HETATM    1  C1  UNL     1      -0.514   3.570  -2.813  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.822   4.077  -2.918  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.808   3.527  -2.116  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.574   2.478  -1.221  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.536   1.936  -0.425  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.329   0.820   0.481  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.239   0.682   1.462  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.210  -0.255   2.368  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.168  -0.352   3.352  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.194  -1.312   4.336  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.201  -1.344   5.304  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.175  -2.233   4.309  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.174  -2.182   3.329  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.191  -3.128   3.362  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.180  -1.204   2.359  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.241  -1.084   1.366  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.298  -1.881   1.285  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.301  -0.074   0.412  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.318  -0.014  -0.600  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.528  -0.887  -1.675  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.399  -0.239  -2.599  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.090  -1.188  -3.360  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.460  -1.353  -2.779  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.295  -2.466  -3.465  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.668  -3.055  -4.697  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.822  -2.075  -3.644  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.861  -1.122  -4.694  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.309  -1.341  -2.411  1.00  0.00           C  
HETATM   29  O10 UNL     1       0.463  -2.148  -1.581  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.798  -1.747  -1.581  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.304  -1.313  -0.404  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.397  -2.134   0.649  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.756  -2.056   1.283  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.172  -0.812   1.745  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.394   0.299   0.974  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.224   0.267  -0.268  1.00  0.00           O  
HETATM   37  C24 UNL     1       4.843   1.591   1.538  1.00  0.00           C  
HETATM   38  C25 UNL     1       5.059   1.730   2.814  1.00  0.00           C  
HETATM   39  C26 UNL     1       5.505   2.973   3.462  1.00  0.00           C  
HETATM   40  C27 UNL     1       5.712   4.127   2.747  1.00  0.00           C  
HETATM   41  C28 UNL     1       6.127   5.308   3.368  1.00  0.00           C  
HETATM   42  C29 UNL     1       6.339   5.326   4.735  1.00  0.00           C  
HETATM   43  O14 UNL     1       6.754   6.470   5.427  1.00  0.00           O  
HETATM   44  C30 UNL     1       6.132   4.170   5.443  1.00  0.00           C  
HETATM   45  C31 UNL     1       5.723   3.012   4.828  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.152  -3.589   0.346  1.00  0.00           C  
HETATM   47  O15 UNL     1       2.863  -4.424   1.231  1.00  0.00           O  
HETATM   48  C33 UNL     1       2.422  -4.022  -1.035  1.00  0.00           C  
HETATM   49  O16 UNL     1       1.367  -4.851  -1.504  1.00  0.00           O  
HETATM   50  C34 UNL     1       2.598  -2.929  -2.055  1.00  0.00           C  
HETATM   51  O17 UNL     1       3.927  -2.564  -2.097  1.00  0.00           O  
HETATM   52  C35 UNL     1      -4.803   2.476  -0.531  1.00  0.00           C  
HETATM   53  C36 UNL     1      -5.097   3.502  -1.386  1.00  0.00           C  
HETATM   54  C37 UNL     1      -4.125   4.031  -2.174  1.00  0.00           C  
HETATM   55  O18 UNL     1      -4.360   5.068  -3.058  1.00  0.00           O  
HETATM   56  H1  UNL     1      -0.214   3.515  -1.724  1.00  0.00           H  
HETATM   57  H2  UNL     1       0.190   4.327  -3.272  1.00  0.00           H  
HETATM   58  H3  UNL     1      -0.437   2.582  -3.279  1.00  0.00           H  
HETATM   59  H4  UNL     1      -1.555   2.115  -1.192  1.00  0.00           H  
HETATM   60  H5  UNL     1      -5.983   0.391   3.361  1.00  0.00           H  
HETATM   61  H6  UNL     1      -7.050  -1.842   5.195  1.00  0.00           H  
HETATM   62  H7  UNL     1      -4.177  -2.998   5.075  1.00  0.00           H  
HETATM   63  H8  UNL     1      -1.404  -3.349   2.852  1.00  0.00           H  
HETATM   64  H9  UNL     1      -2.142  -1.749  -1.284  1.00  0.00           H  
HETATM   65  H10 UNL     1      -3.174  -0.708  -4.383  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.727  -2.409  -2.561  1.00  0.00           H  
HETATM   67  H12 UNL     1      -5.254  -0.971  -3.470  1.00  0.00           H  
HETATM   68  H13 UNL     1      -4.526  -0.821  -1.786  1.00  0.00           H  
HETATM   69  H14 UNL     1      -2.447  -3.164  -2.649  1.00  0.00           H  
HETATM   70  H15 UNL     1      -3.267  -3.838  -4.532  1.00  0.00           H  
HETATM   71  H16 UNL     1      -0.192  -2.888  -3.984  1.00  0.00           H  
HETATM   72  H17 UNL     1       0.041  -0.861  -4.984  1.00  0.00           H  
HETATM   73  H18 UNL     1       0.313  -0.501  -2.825  1.00  0.00           H  
HETATM   74  H19 UNL     1       1.934  -0.874  -2.302  1.00  0.00           H  
HETATM   75  H20 UNL     1       1.671  -1.777   1.443  1.00  0.00           H  
HETATM   76  H21 UNL     1       4.532  -2.355   0.511  1.00  0.00           H  
HETATM   77  H22 UNL     1       3.878  -2.854   2.066  1.00  0.00           H  
HETATM   78  H23 UNL     1       4.994   2.428   0.878  1.00  0.00           H  
HETATM   79  H24 UNL     1       4.897   0.862   3.448  1.00  0.00           H  
HETATM   80  H25 UNL     1       5.569   4.191   1.682  1.00  0.00           H  
HETATM   81  H26 UNL     1       6.289   6.214   2.803  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.915   7.347   4.925  1.00  0.00           H  
HETATM   83  H28 UNL     1       6.302   4.191   6.523  1.00  0.00           H  
HETATM   84  H29 UNL     1       5.566   2.125   5.403  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.079  -3.784   0.577  1.00  0.00           H  
HETATM   86  H31 UNL     1       3.532  -5.000   0.738  1.00  0.00           H  
HETATM   87  H32 UNL     1       3.314  -4.721  -1.069  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.262  -4.746  -2.483  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.237  -3.299  -3.049  1.00  0.00           H  
HETATM   90  H35 UNL     1       4.240  -2.317  -2.997  1.00  0.00           H  
HETATM   91  H36 UNL     1      -5.602   2.077   0.085  1.00  0.00           H  
HETATM   92  H37 UNL     1      -6.107   3.885  -1.427  1.00  0.00           H  
HETATM   93  H38 UNL     1      -5.234   5.512  -3.204  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6   52   52
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   60
CONECT   10   11   12   12
CONECT   11   61
CONECT   12   13   62
CONECT   13   14   15   15
CONECT   14   63
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   28   64
CONECT   21   22
CONECT   22   23   24   65
CONECT   23   66   67   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   28   71
CONECT   27   72
CONECT   28   29   73
CONECT   29   30
CONECT   30   31   50   74
CONECT   31   32
CONECT   32   33   46   75
CONECT   33   34   76   77
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   78
CONECT   38   39   79
CONECT   39   40   40   45
CONECT   40   41   80
CONECT   41   42   42   81
CONECT   42   43   44
CONECT   43   82
CONECT   44   45   45   83
CONECT   45   84
CONECT   46   47   48   85
CONECT   47   86
CONECT   48   49   50   87
CONECT   49   88
CONECT   50   51   89
CONECT   51   90
CONECT   52   53   91
CONECT   53   54   54   92
CONECT   54   55
CONECT   55   93
END

HMDB0038252
     RDKit          3D
Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-r...
 93 98  0  0  0  0  0  0  0  0999 V2000
   -0.5143    3.5699   -2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    4.0768   -2.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.5275   -2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.4777   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    1.9365   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.8201    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    0.6817    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -0.2553    2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -0.3517    3.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935   -1.3124    4.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -1.3437    5.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -2.2330    4.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -2.1816    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -3.1280    3.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -1.2044    2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.0842    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -1.8806    1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.0741    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.0141   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -0.8871   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.2386   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -1.1881   -3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -1.3532   -2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -2.4658   -3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -3.0547   -4.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -2.0751   -3.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.1223   -4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -1.3409   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -2.1479   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.7468   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.3131   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -2.1335    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -2.0557    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.8117    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    0.2988    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    0.2667   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    1.5909    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    1.7297    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.9733    3.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    4.1272    2.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    5.3080    3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    5.3256    4.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    6.4695    5.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.1695    5.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    3.0121    4.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -3.5887    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -4.4244    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -4.0221   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -4.8510   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -2.9294   -2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -2.5645   -2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031    2.4763   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    3.5018   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    4.0314   -2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    5.0679   -3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    3.5154   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    4.3268   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    2.5817   -3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    2.1154   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    0.3913    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0502   -1.8422    5.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -2.9978    5.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -3.3492    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.7492   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.7083   -4.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -2.4093   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538   -0.9708   -3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -0.8208   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -3.1641   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -3.8376   -4.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -2.8883   -3.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.8608   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.5011   -2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.8735   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -1.7766    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -2.3548    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -2.8539    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    2.4285    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    0.8624    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    4.1907    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889    6.2143    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.3471    4.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    4.1914    6.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    2.1247    5.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -3.7835    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -4.9999    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -4.7214   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -4.7461   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -3.2985   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -2.3174   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    2.0772    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    3.8854   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    5.5117   -3.2035 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{6-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₇H₃₈O₁₈

Average Molecular Weight

770.6868

Monoisotopic Molecular Weight

770.205814412

IUPAC Name

{6-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

{6-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+

InChI Key

NACZCQPMPCWDEE-BJMVGYQFSA-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

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Disaccharide
O-glycosyl compound
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenol ether
Anisole
Methoxybenzene
Styrene
Phenoxy compound
Pyranone
Phenol
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.36 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.01	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	186.18 m³·mol⁻¹	ChemAxon
Polarizability	74.91 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]+	258.202	30932474
DeepCCS	[M-H]-	256.307	30932474
DeepCCS	[M-2H]-	290.076	30932474
DeepCCS	[M+Na]+	264.073	30932474
AllCCS	[M+H]+	260.8	32859911
AllCCS	[M+H-H2O]+	260.5	32859911
AllCCS	[M+NH4]+	261.0	32859911
AllCCS	[M+Na]+	261.1	32859911
AllCCS	[M-H]-	254.7	32859911
AllCCS	[M+Na-2H]-	258.6	32859911
AllCCS	[M+HCOO]-	263.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside]	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	8530.0	Standard polar	33892256
Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside]	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5886.8	Standard non polar	33892256
Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside]	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	7040.2	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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] GC-MS (TBDMS_1_9) - 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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 10V, Positive-QTOF	splash10-02ta-0309701400-5b7c251e7dfeec286391	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 20V, Positive-QTOF	splash10-014i-0229300000-dcba23bb1e971dcff521	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 40V, Positive-QTOF	splash10-014j-0729100000-0fa7ba854774629291c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 10V, Negative-QTOF	splash10-03xs-1915301300-0bef6cf36d6a5a40a827	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 20V, Negative-QTOF	splash10-03xs-0925300000-0ed43636bd6152225809	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 40V, Negative-QTOF	splash10-03xs-0945000000-37a7e5cabca069cfe91a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 10V, Negative-QTOF	splash10-014i-0000000900-ba29f982805c624f1d43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 20V, Negative-QTOF	splash10-014i-0300000900-a6b426a64417bb84d27d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 40V, Negative-QTOF	splash10-0fyc-1910000300-5dc653981457a4ccfe18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 10V, Positive-QTOF	splash10-00di-0000000900-b774b12a9096f9aed919	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 20V, Positive-QTOF	splash10-00di-0000000900-b85d7830c5d4af28dcd1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] 40V, Positive-QTOF	splash10-0ur0-1900001400-867f8fd02f60205ae70a	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

FDB017545

KNApSAcK ID

Not Available

Chemspider ID

20120164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21159149

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-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] (HMDB0038252)

MOL for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

3D MOL for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

3D SDF for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

3D-SDF for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

PDB for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

3D PDB for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

SMILES for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

INCHI for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

Structure for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

3D Structure for HMDB0038252 (Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra