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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:50:23 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040307

Secondary Accession Numbers

HMDB40307

Metabolite Identification

Common Name

3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]

Description

3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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. 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] has been detected, but not quantified in, fruits. This could make 3,3',4'-trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside].

Structure

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

  Mrv0541 05061311442D          

 51 56  0  0  0  0            999 V2000
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
   -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
    0.0000   -1.6500    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
    3.5724   -2.8875    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    2.8579   -1.6500    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
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 14  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 17 14  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  2  0  0  0  0
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 38 21  2  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
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 47 32  1  0  0  0  0
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 49 33  1  0  0  0  0
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 51 30  1  0  0  0  0
 51 32  1  0  0  0  0
M  END

HMDB0040307
     RDKit          3D
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl...
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.3077    0.3001   -2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    0.4835   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.9411   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.8290   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    0.9407   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.1863    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    0.0616    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.9997    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.9579    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.9899    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -3.0331   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -3.4731   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -2.7931   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   -1.7995    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -1.1432    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807   -1.4658    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430   -0.7955    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -2.4831   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4533   -2.8407   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -3.1040   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -4.6148   -1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585   -5.3563   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -6.5046   -2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -7.2818   -3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -6.9297   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -5.7803   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -5.0106   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -3.8755   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -3.4928   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.3992    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.4354    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    2.0859    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    3.3567    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    4.1253    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598    5.5696    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    4.0741    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    4.9528    3.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.6720    2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    2.7280    4.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    2.0842    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3422    0.6942   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    2.0847   -1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.2962   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.3279   -1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9301    1.2051    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8561    2.5385   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
M  END

  Mrv0541 05061311442D          

 51 56  0  0  0  0            999 V2000
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    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
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 16  9  1  0  0  0  0
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 51 30  1  0  0  0  0
 51 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040307

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC=CC=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3

> <INCHI_KEY>
ZOLZRMBQJLBHSS-UHFFFAOYSA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.6599

> <EXACT_MASS>
724.221464476

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
70.40971185692081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-1.635556010666666

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.686329960609301

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.555345575239544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489828974861593

> <JCHEM_POLAR_SURFACE_AREA>
283.98

> <JCHEM_REFRACTIVITY>
167.05290000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040307
     RDKit          3D
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl...
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.3077    0.3001   -2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    0.4835   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.9411   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.8290   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    0.9407   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.1863    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    0.0616    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.9997    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.9579    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.9899    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -3.0331   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -3.4731   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0734   -1.1432    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2386   -6.5046   -2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -7.2818   -3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7598    5.5696    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5471    2.0842    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.8459    3.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3921    2.0847   -1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.2962   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.3279   -1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9301    1.2051    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    2.3774    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7807    2.8493    1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1451    2.2131   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.6441   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8903    2.6467    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    0.9810    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    3.2826   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205    3.1340    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602    0.8550   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    2.5385   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  4 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50  2  1  0
 44  7  1  0
 28 11  1  0
 40 32  1  0
 20 13  1  0
 27 22  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 14 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 30 70  1  0
 32 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  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       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   14                                                       
CONECT    6    4   17                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   13   16                                                       
CONECT   10   18   45                                                       
CONECT   11    1   19   46                                                  
CONECT   12    2   20   47                                                  
CONECT   13    7    9   28                                                  
CONECT   14    5   17   21                                                  
CONECT   15    8   16   34                                                  
CONECT   16    9   15   35                                                  
CONECT   17    6   14   48                                                  
CONECT   18   10   22   49                                                  
CONECT   19   11   23   36                                                  
CONECT   20   12   24   37                                                  
CONECT   21   14   29   38                                                  
CONECT   22   18   25   39                                                  
CONECT   23   19   26   40                                                  
CONECT   24   20   27   41                                                  
CONECT   25   22   30   42                                                  
CONECT   26   23   31   43                                                  
CONECT   27   24   32   44                                                  
CONECT   28   13   29   48                                                  
CONECT   29   21   28   50                                                  
CONECT   30   25   33   51                                                  
CONECT   31   26   45   46                                                  
CONECT   32   27   47   51                                                  
CONECT   33   30   49   50                                                  
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   10   31                                                       
CONECT   46   11   31                                                       
CONECT   47   12   32                                                       
CONECT   48   17   28                                                       
CONECT   49   18   33                                                       
CONECT   50   29   33                                                       
CONECT   51   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0040307
HETATM    1  C1  UNL     1       7.308   0.300  -2.871  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.794   0.484  -1.451  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.481   0.941  -1.465  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.980   0.829  -0.175  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.602   0.941  -0.096  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.000  -0.186   0.440  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.497   0.062   0.465  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.865  -1.000   1.016  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.556  -0.958   0.825  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.984  -1.990   0.113  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.399  -3.033  -0.488  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.661  -3.473  -0.709  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.844  -2.793  -0.255  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.883  -1.799   0.672  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.073  -1.143   1.019  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.281  -1.466   0.443  1.00  0.00           C  
HETATM   17  O5  UNL     1      -7.443  -0.796   0.808  1.00  0.00           O  
HETATM   18  C13 UNL     1      -6.259  -2.483  -0.506  1.00  0.00           C  
HETATM   19  O6  UNL     1      -7.453  -2.841  -1.109  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.082  -3.104  -0.825  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.889  -4.615  -1.393  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.959  -5.356  -1.873  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.239  -6.505  -2.562  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.227  -7.282  -3.069  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.124  -6.930  -2.899  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.399  -5.780  -2.209  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.640  -5.011  -1.707  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.359  -3.875  -1.030  1.00  0.00           C  
HETATM   29  O8  UNL     1       0.844  -3.493  -0.837  1.00  0.00           O  
HETATM   30  C22 UNL     1      -0.916   0.399   0.382  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.842   1.435   1.276  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.017   2.086   1.508  1.00  0.00           C  
HETATM   33  O10 UNL     1      -1.929   3.357   0.975  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.057   4.125   1.034  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.760   5.570   0.615  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.852   4.074   2.290  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.414   4.953   3.279  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.952   2.672   2.819  1.00  0.00           C  
HETATM   39  O12 UNL     1      -4.458   2.728   4.123  1.00  0.00           O  
HETATM   40  C28 UNL     1      -2.547   2.084   2.908  1.00  0.00           C  
HETATM   41  O13 UNL     1      -1.798   2.846   3.785  1.00  0.00           O  
HETATM   42  C29 UNL     1      -0.342   0.694  -0.990  1.00  0.00           C  
HETATM   43  O14 UNL     1      -0.392   2.085  -1.248  1.00  0.00           O  
HETATM   44  C30 UNL     1       1.102   0.296  -0.983  1.00  0.00           C  
HETATM   45  O15 UNL     1       1.867   1.328  -1.495  1.00  0.00           O  
HETATM   46  C31 UNL     1       5.617   1.850   0.748  1.00  0.00           C  
HETATM   47  O16 UNL     1       5.930   1.205   1.942  1.00  0.00           O  
HETATM   48  C32 UNL     1       6.909   2.377   0.173  1.00  0.00           C  
HETATM   49  O17 UNL     1       7.781   2.849   1.160  1.00  0.00           O  
HETATM   50  C33 UNL     1       7.650   1.435  -0.696  1.00  0.00           C  
HETATM   51  O18 UNL     1       8.465   2.148  -1.574  1.00  0.00           O  
HETATM   52  H1  UNL     1       7.314  -0.772  -3.124  1.00  0.00           H  
HETATM   53  H2  UNL     1       6.640   0.838  -3.606  1.00  0.00           H  
HETATM   54  H3  UNL     1       8.332   0.660  -2.909  1.00  0.00           H  
HETATM   55  H4  UNL     1       6.764  -0.529  -0.966  1.00  0.00           H  
HETATM   56  H5  UNL     1       5.235  -0.181   0.205  1.00  0.00           H  
HETATM   57  H6  UNL     1       3.401  -0.505   1.410  1.00  0.00           H  
HETATM   58  H7  UNL     1       3.139  -1.008  -0.293  1.00  0.00           H  
HETATM   59  H8  UNL     1       1.354   0.983   1.022  1.00  0.00           H  
HETATM   60  H9  UNL     1      -0.853  -1.036   1.958  1.00  0.00           H  
HETATM   61  H10 UNL     1      -3.030  -1.482   1.215  1.00  0.00           H  
HETATM   62  H11 UNL     1      -5.080  -0.343   1.767  1.00  0.00           H  
HETATM   63  H12 UNL     1      -8.344  -0.982   0.419  1.00  0.00           H  
HETATM   64  H13 UNL     1      -8.333  -2.419  -0.922  1.00  0.00           H  
HETATM   65  H14 UNL     1      -5.106  -3.896  -1.573  1.00  0.00           H  
HETATM   66  H15 UNL     1      -3.289  -6.753  -2.681  1.00  0.00           H  
HETATM   67  H16 UNL     1      -1.454  -8.172  -3.604  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.913  -7.547  -3.303  1.00  0.00           H  
HETATM   69  H18 UNL     1       1.436  -5.481  -2.056  1.00  0.00           H  
HETATM   70  H19 UNL     1      -2.047   0.346   0.131  1.00  0.00           H  
HETATM   71  H20 UNL     1      -2.825   1.588   0.883  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.725   3.754   0.204  1.00  0.00           H  
HETATM   73  H22 UNL     1      -3.707   5.993   0.261  1.00  0.00           H  
HETATM   74  H23 UNL     1      -2.076   5.490  -0.250  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.243   6.123   1.401  1.00  0.00           H  
HETATM   76  H25 UNL     1      -4.932   4.386   2.115  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.434   5.886   3.033  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.585   2.063   2.142  1.00  0.00           H  
HETATM   79  H28 UNL     1      -5.433   2.904   4.020  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.657   1.073   3.344  1.00  0.00           H  
HETATM   81  H30 UNL     1      -1.834   2.497   4.723  1.00  0.00           H  
HETATM   82  H31 UNL     1      -0.881   0.138  -1.791  1.00  0.00           H  
HETATM   83  H32 UNL     1       0.145   2.213  -2.070  1.00  0.00           H  
HETATM   84  H33 UNL     1       1.258  -0.644  -1.583  1.00  0.00           H  
HETATM   85  H34 UNL     1       2.102   1.135  -2.444  1.00  0.00           H  
HETATM   86  H35 UNL     1       4.890   2.647   0.991  1.00  0.00           H  
HETATM   87  H36 UNL     1       5.071   0.981   2.406  1.00  0.00           H  
HETATM   88  H37 UNL     1       6.632   3.283  -0.443  1.00  0.00           H  
HETATM   89  H38 UNL     1       7.320   3.134   1.974  1.00  0.00           H  
HETATM   90  H39 UNL     1       8.360   0.855  -0.029  1.00  0.00           H  
HETATM   91  H40 UNL     1       7.856   2.538  -2.280  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   50   55
CONECT    3    4
CONECT    4    5   46   56
CONECT    5    6
CONECT    6    7   57   58
CONECT    7    8   44   59
CONECT    8    9
CONECT    9   10   30   60
CONECT   10   11
CONECT   11   12   12   28
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   18
CONECT   17   63
CONECT   18   19   20   20
CONECT   19   64
CONECT   20   65
CONECT   21   22
CONECT   22   23   23   27
CONECT   23   24   66
CONECT   24   25   25   67
CONECT   25   26   68
CONECT   26   27   27   69
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   42   70
CONECT   31   32
CONECT   32   33   40   71
CONECT   33   34
CONECT   34   35   36   72
CONECT   35   73   74   75
CONECT   36   37   38   76
CONECT   37   77
CONECT   38   39   40   78
CONECT   39   79
CONECT   40   41   80
CONECT   41   81
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   84
CONECT   45   85
CONECT   46   47   48   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   90
CONECT   51   91
END

HMDB0040307
     RDKit          3D
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl...
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.3077    0.3001   -2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    0.4835   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.9411   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.8290   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    0.9407   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.1863    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    0.0616    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.9997    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.9579    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.9899    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -3.0331   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -3.4731   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -2.7931   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   -1.7995    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -1.1432    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807   -1.4658    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430   -0.7955    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -2.4831   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4533   -2.8407   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -3.1040   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -4.6148   -1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585   -5.3563   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -6.5046   -2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -7.2818   -3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -6.9297   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -5.7803   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -5.0106   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -3.8755   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9291    3.3567    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7598    5.5696    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4141    4.9528    3.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.6720    2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    2.7280    4.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    2.0842    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.8459    3.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    0.6942   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    2.0847   -1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.2962   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.3279   -1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    1.8495    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    1.2051    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    2.3774    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7807    2.8493    1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    1.4354   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    2.1482   -1.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3536    0.9833    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1059   -3.8959   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -6.7535   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -8.1721   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -7.5472   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -5.4808   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8252    1.5884    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7075    5.9929    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    5.4903   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    6.1227    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323    4.3865    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    5.8865    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    2.0628    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331    2.9037    4.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    1.0734    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    2.4972    4.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.1384   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    2.2131   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.6441   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.1351   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    2.6467    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    0.9810    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    3.2826   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205    3.1340    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602    0.8550   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    2.5385   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₈

Average Molecular Weight

724.6599

Monoisotopic Molecular Weight

724.221464476

IUPAC Name

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

Traditional Name

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

CAS Registry Number

95880-20-9

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC=CC=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3

InChI Key

ZOLZRMBQJLBHSS-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040307)
Cytoplasm (HMDB: HMDB0040307)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040307)

Source

Exogenous

Exogenous (HMDB: HMDB0040307)

Food

Food (HMDB: HMDB0040307)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040307)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040307)

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	6.05 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-1.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.05 m³·mol⁻¹	ChemAxon
Polarizability	70.41 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
DarkChem	[M+H]+	258.385	31661259
DarkChem	[M-H]-	244.211	31661259
DeepCCS	[M+H]+	251.099	30932474
DeepCCS	[M-H]-	249.147	30932474
DeepCCS	[M-2H]-	282.389	30932474
DeepCCS	[M+Na]+	256.84	30932474
AllCCS	[M+H]+	251.1	32859911
AllCCS	[M+H-H2O]+	250.6	32859911
AllCCS	[M+NH4]+	251.5	32859911
AllCCS	[M+Na]+	251.6	32859911
AllCCS	[M-H]-	244.1	32859911
AllCCS	[M+Na-2H]-	247.5	32859911
AllCCS	[M+HCOO]-	251.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]	CC1OC(OCC2OC(OC3=C(OC4=CC=CC=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5623.8	Standard polar	33892256
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]	CC1OC(OCC2OC(OC3=C(OC4=CC=CC=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5578.9	Standard non polar	33892256
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]	CC1OC(OCC2OC(OC3=C(OC4=CC=CC=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6328.4	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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_2_15) - 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 - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-024i-0190170500-94ded2a46c89f6c6ebd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-00di-0190230000-b83a829bbdabbed31cc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-00di-1792220000-5a78dd1ccfa18b58d840	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-0629-3591683800-24ef46c64d65af93866d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-02t9-1491130100-935ac7a9f3c6346541df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-02t9-3492000000-947ac0ffbfdbe49fa07b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-00di-0000000900-87c286f47d8e9e36d975	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-00xr-0050000900-bb23bb854a88e02d4677	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-014i-0090000000-cdf50be72d8618ee2fb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-00di-0090000200-e84d239b43505c2bc4f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-00i0-0090000900-b8e2bca699353c193501	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-00di-0090000000-60ddd5be5765af1524b0	2021-09-22	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

FDB020030

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

131752789

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 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] (HMDB0040307)

MOL for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D MOL for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D SDF for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D-SDF for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

PDB for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D PDB for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

SMILES for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

INCHI for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

Structure for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D Structure for HMDB0040307 (3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[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