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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:35:37 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037353

Secondary Accession Numbers

HMDB37353

Metabolite Identification

Common Name

Clovin

Description

Clovin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Clovin has been detected, but not quantified in, herbs and spices and pulses. This could make clovin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Clovin.

Structure

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


  Mrv0541 05061309442D          

 53 58  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
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   -2.8579    0.8250    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
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
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 15  6  1  0  0  0  0
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 51 16  1  0  0  0  0
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 52 17  1  0  0  0  0
 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
M  END

HMDB0037353
     RDKit          3D
Clovin
 93 98  0  0  0  0  0  0  0  0999 V2000
   -9.4978   -1.6782   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5800   -1.1743   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860    0.0530   -1.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    0.5285   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -0.5225   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -0.7516   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    0.1252   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -0.4163   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.0040   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.1507   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.2778   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2169   -4.2854   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4094   -6.0371    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -3.7981    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END


  Mrv0541 05061309442D          

 53 58  0  0  0  0            999 V2000
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  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
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 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
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 41 23  1  0  0  0  0
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 47  8  1  0  0  0  0
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 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3

> <INCHI_KEY>
BFCXCFJUDBNEMU-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82670565762346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-2.0899191016666654

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746725373129907

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10707920651086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204

> <JCHEM_POLAR_SURFACE_AREA>
324.4400000000001

> <JCHEM_REFRACTIVITY>
170.7458000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037353
     RDKit          3D
Clovin
 93 98  0  0  0  0  0  0  0  0999 V2000
   -9.4978   -1.6782   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5800   -1.1743   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0289    0.1252   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8860    3.4855    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4933   -0.8766   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967   -0.1548    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6321    3.0040   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5135    2.4055    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8295    3.3054    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053    2.2219    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    0.6971    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3471    3.6181   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4247    1.7256   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4233    0.6909    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8270    1.0379   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4819    1.1935    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0730   -1.6689    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2342   -1.1262    0.4622 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  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 40 11  1  0
 20 13  1  0
 39 22  1  0
 34 26  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 23 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 38 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
 52 92  1  0
 53 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  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5   11   14                                                       
CONECT    6   12   15                                                       
CONECT    7   12   16                                                       
CONECT    8   17   47                                                       
CONECT    9    1   19   48                                                  
CONECT   10    2   20   49                                                  
CONECT   11    3    5   29                                                  
CONECT   12    6    7   50                                                  
CONECT   13    4   14   34                                                  
CONECT   14    5   13   35                                                  
CONECT   15    6   18   36                                                  
CONECT   16    7   18   51                                                  
CONECT   17    8   21   52                                                  
CONECT   18   15   16   22                                                  
CONECT   19    9   23   37                                                  
CONECT   20   10   24   38                                                  
CONECT   21   17   25   39                                                  
CONECT   22   18   30   40                                                  
CONECT   23   19   26   41                                                  
CONECT   24   20   27   42                                                  
CONECT   25   21   28   43                                                  
CONECT   26   23   31   44                                                  
CONECT   27   24   32   45                                                  
CONECT   28   25   33   46                                                  
CONECT   29   11   30   51                                                  
CONECT   30   22   29   53                                                  
CONECT   31   26   47   48                                                  
CONECT   32   27   49   50                                                  
CONECT   33   28   52   53                                                  
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47    8   31                                                       
CONECT   48    9   31                                                       
CONECT   49   10   32                                                       
CONECT   50   12   32                                                       
CONECT   51   16   29                                                       
CONECT   52   17   33                                                       
CONECT   53   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0037353
HETATM    1  C1  UNL     1      -9.498  -1.678  -2.498  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.580  -1.174  -1.387  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.086   0.053  -1.826  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.116   0.529  -0.861  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.345  -0.523  -0.573  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.095  -0.752  -0.835  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.029   0.125  -0.203  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.836  -0.416  -0.626  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.671   0.004  -0.051  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.627  -0.151  -0.967  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.719  -0.278  -0.774  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.305  -1.475  -0.508  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.618  -2.755  -0.401  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.639  -3.051  -0.826  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.217  -4.285  -0.623  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.565  -5.311   0.024  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.165  -6.555   0.221  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.709  -5.038   0.463  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.409  -6.037   1.118  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.288  -3.798   0.259  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.630  -1.465  -0.329  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.375  -0.406  -0.396  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.744  -0.511  -0.194  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.590   0.568  -0.254  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.916   0.387  -0.044  1.00  0.00           O  
HETATM   26  C18 UNL     1       7.955   1.325  -0.110  1.00  0.00           C  
HETATM   27  O9  UNL     1       8.946   0.805  -0.891  1.00  0.00           O  
HETATM   28  C19 UNL     1      10.229   0.912  -0.429  1.00  0.00           C  
HETATM   29  C20 UNL     1      10.640  -0.336   0.325  1.00  0.00           C  
HETATM   30  C21 UNL     1      10.540   2.184   0.282  1.00  0.00           C  
HETATM   31  O10 UNL     1      11.797   2.071   0.870  1.00  0.00           O  
HETATM   32  C22 UNL     1       9.560   2.554   1.372  1.00  0.00           C  
HETATM   33  O11 UNL     1      10.112   2.515   2.640  1.00  0.00           O  
HETATM   34  C23 UNL     1       8.379   1.641   1.312  1.00  0.00           C  
HETATM   35  O12 UNL     1       8.465   0.501   2.073  1.00  0.00           O  
HETATM   36  C24 UNL     1       5.040   1.788  -0.524  1.00  0.00           C  
HETATM   37  C25 UNL     1       3.658   1.967  -0.738  1.00  0.00           C  
HETATM   38  O13 UNL     1       3.176   3.190  -0.999  1.00  0.00           O  
HETATM   39  C26 UNL     1       2.849   0.843  -0.667  1.00  0.00           C  
HETATM   40  C27 UNL     1       1.496   0.902  -0.859  1.00  0.00           C  
HETATM   41  O14 UNL     1       0.946   1.987  -1.114  1.00  0.00           O  
HETATM   42  C28 UNL     1      -1.849   1.430   0.476  1.00  0.00           C  
HETATM   43  O15 UNL     1      -2.438   1.373   1.766  1.00  0.00           O  
HETATM   44  C29 UNL     1      -2.720   2.198  -0.472  1.00  0.00           C  
HETATM   45  O16 UNL     1      -2.886   3.485   0.030  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.114   1.571  -0.559  1.00  0.00           C  
HETATM   47  O17 UNL     1      -4.949   2.269   0.349  1.00  0.00           O  
HETATM   48  C31 UNL     1      -7.920   1.015   0.359  1.00  0.00           C  
HETATM   49  O18 UNL     1      -8.016   2.406   0.326  1.00  0.00           O  
HETATM   50  C32 UNL     1      -9.308   0.474   0.258  1.00  0.00           C  
HETATM   51  O19 UNL     1     -10.055   0.717   1.413  1.00  0.00           O  
HETATM   52  C33 UNL     1      -9.373  -0.986  -0.120  1.00  0.00           C  
HETATM   53  O20 UNL     1     -10.725  -1.275  -0.394  1.00  0.00           O  
HETATM   54  H1  UNL     1     -10.268  -0.889  -2.647  1.00  0.00           H  
HETATM   55  H2  UNL     1      -9.939  -2.635  -2.190  1.00  0.00           H  
HETATM   56  H3  UNL     1      -8.866  -1.760  -3.421  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.721  -1.873  -1.243  1.00  0.00           H  
HETATM   58  H5  UNL     1      -6.674   1.374  -1.396  1.00  0.00           H  
HETATM   59  H6  UNL     1      -4.849  -1.832  -0.517  1.00  0.00           H  
HETATM   60  H7  UNL     1      -4.876  -0.799  -1.959  1.00  0.00           H  
HETATM   61  H8  UNL     1      -4.151   0.065   0.912  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.437  -0.577   0.857  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.206  -2.337  -1.377  1.00  0.00           H  
HETATM   64  H11 UNL     1      -2.231  -4.496  -0.971  1.00  0.00           H  
HETATM   65  H12 UNL     1      -2.095  -6.670  -0.131  1.00  0.00           H  
HETATM   66  H13 UNL     1       1.041  -6.960   1.294  1.00  0.00           H  
HETATM   67  H14 UNL     1       2.297  -3.585   0.611  1.00  0.00           H  
HETATM   68  H15 UNL     1       5.124  -1.526   0.021  1.00  0.00           H  
HETATM   69  H16 UNL     1       7.545   2.258  -0.582  1.00  0.00           H  
HETATM   70  H17 UNL     1      10.884   0.924  -1.358  1.00  0.00           H  
HETATM   71  H18 UNL     1       9.813  -1.092   0.299  1.00  0.00           H  
HETATM   72  H19 UNL     1      11.493  -0.877  -0.191  1.00  0.00           H  
HETATM   73  H20 UNL     1      10.997  -0.155   1.340  1.00  0.00           H  
HETATM   74  H21 UNL     1      10.632   3.004  -0.461  1.00  0.00           H  
HETATM   75  H22 UNL     1      12.514   2.406   0.242  1.00  0.00           H  
HETATM   76  H23 UNL     1       9.230   3.623   1.185  1.00  0.00           H  
HETATM   77  H24 UNL     1       9.830   3.305   3.153  1.00  0.00           H  
HETATM   78  H25 UNL     1       7.505   2.222   1.742  1.00  0.00           H  
HETATM   79  H26 UNL     1       8.289   0.697   3.036  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.645   2.672  -0.581  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.347   3.618  -1.177  1.00  0.00           H  
HETATM   82  H29 UNL     1      -0.897   1.896   0.609  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.948   0.681   2.268  1.00  0.00           H  
HETATM   84  H31 UNL     1      -2.299   2.291  -1.473  1.00  0.00           H  
HETATM   85  H32 UNL     1      -2.591   3.570   0.988  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.425   1.726  -1.604  1.00  0.00           H  
HETATM   87  H34 UNL     1      -4.832   3.255   0.158  1.00  0.00           H  
HETATM   88  H35 UNL     1      -7.423   0.691   1.302  1.00  0.00           H  
HETATM   89  H36 UNL     1      -8.115   2.811   1.224  1.00  0.00           H  
HETATM   90  H37 UNL     1      -9.827   1.038  -0.561  1.00  0.00           H  
HETATM   91  H38 UNL     1      -9.482   1.194   2.069  1.00  0.00           H  
HETATM   92  H39 UNL     1      -9.073  -1.669   0.706  1.00  0.00           H  
HETATM   93  H40 UNL     1     -11.234  -1.126   0.462  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   59   60
CONECT    7    8   46   61
CONECT    8    9
CONECT    9   10   42   62
CONECT   10   11
CONECT   11   12   12   40
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   18
CONECT   17   65
CONECT   18   19   20   20
CONECT   19   66
CONECT   20   67
CONECT   21   22
CONECT   22   23   23   39
CONECT   23   24   68
CONECT   24   25   36   36
CONECT   25   26
CONECT   26   27   34   69
CONECT   27   28
CONECT   28   29   30   70
CONECT   29   71   72   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   34   76
CONECT   33   77
CONECT   34   35   78
CONECT   35   79
CONECT   36   37   80
CONECT   37   38   39   39
CONECT   38   81
CONECT   39   40
CONECT   40   41   41
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0037353
     RDKit          3D
Clovin
 93 98  0  0  0  0  0  0  0  0999 V2000
   -9.4978   -1.6782   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5800   -1.1743   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860    0.0530   -1.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    0.5285   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -0.5225   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -0.7516   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    0.1252   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -0.4163   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.0040   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.1507   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.2778   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -1.4749   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -2.7551   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -3.0510   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -4.2854   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -5.3107    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -6.5552    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -5.0379    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -6.0371    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -3.7981    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -1.4646   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.4055   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.5106   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    0.5685   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.3867   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554    1.3250   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462    0.8047   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    0.9122   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403   -0.3360    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5399    2.1842    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7968    2.0715    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    2.5538    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118    2.5152    2.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    1.6408    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    0.5014    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.7884   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.9675   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    3.1904   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8432   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.9021   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.9871   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.4298    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378    1.3727    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    2.1983   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    3.4855    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    1.5708   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485    2.2688    0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.0153    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0157    2.4065    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3081    0.4743    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0552    0.7166    1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3725   -0.9860   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7253   -1.2750   -0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681   -0.8885   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9387   -2.6350   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8660   -1.7597   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7207   -1.8735   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735    1.3739   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -1.8320   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -0.7992   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    0.0652    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.5771    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -2.3373   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -4.4957   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -6.6701   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -6.9595    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -3.5850    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243   -1.5262    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    2.2576   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8836    0.9241   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   -1.0924    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4933   -0.8766   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967   -0.1548    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6321    3.0040   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5135    2.4055    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2302    3.6231    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295    3.3054    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053    2.2219    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    0.6971    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    2.6719   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    3.6181   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.8964    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    0.6815    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.2910   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    3.5699    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    1.7256   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316    3.2546    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4233    0.6909    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145    2.8109    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8270    1.0379   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4819    1.1935    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0730   -1.6689    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2342   -1.1262    0.4622 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  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
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 20 13  1  0
 39 22  1  0
 34 26  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 14 63  1  0
 15 64  1  0
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 19 66  1  0
 20 67  1  0
 23 68  1  0
 26 69  1  0
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 29 71  1  0
 29 72  1  0
 29 73  1  0
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 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
 52 92  1  0
 53 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl ((4-methoxyphenyl)methylene)-carbamate	HMDB
Quercetin 3-robinobioside-7-rhamnoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

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

Traditional Name

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

CAS Registry Number

81970-00-5

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3

InChI Key

BFCXCFJUDBNEMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
O-glycosyl compound
Disaccharide
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037353)
Cytoplasm (HMDB: HMDB0037353)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037353)

Source

Exogenous

Exogenous (HMDB: HMDB0037353)

Food

Food (HMDB: HMDB0037353)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0037353)
Fabaceae (HMDB: HMDB0037353)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037353)

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	26020 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.58 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-2.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.75 m³·mol⁻¹	ChemAxon
Polarizability	72.83 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]+	265.487	31661259
DarkChem	[M-H]-	250.785	31661259
DeepCCS	[M+H]+	254.95	30932474
DeepCCS	[M-H]-	253.125	30932474
DeepCCS	[M-2H]-	286.473	30932474
DeepCCS	[M+Na]+	260.651	30932474
AllCCS	[M+H]+	252.8	32859911
AllCCS	[M+H-H2O]+	252.5	32859911
AllCCS	[M+NH4]+	253.0	32859911
AllCCS	[M+Na]+	253.1	32859911
AllCCS	[M-H]-	250.0	32859911
AllCCS	[M+Na-2H]-	253.9	32859911
AllCCS	[M+HCOO]-	258.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.27 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8671 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.15 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	315.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1946.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	361.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	399.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	600.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	730.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	388.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1287.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	436.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	494.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	276.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clovin	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6076.8	Standard polar	33892256
Clovin	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5998.1	Standard non polar	33892256
Clovin	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6790.3	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 - Clovin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clovin GC-MS (TBDMS_1_12) - 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 - Clovin 10V, Positive-QTOF	splash10-01q4-0224963800-f1f1928e4a81ee94b084	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 20V, Positive-QTOF	splash10-0udi-0219731000-f1efff38616b15cd9bd4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 40V, Positive-QTOF	splash10-0udi-0529220000-f465ec4bad514f21b033	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 10V, Negative-QTOF	splash10-0a4j-3414436900-b49e3bfe9b38e852583c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 20V, Negative-QTOF	splash10-0002-4844942400-7c03efd6a18de82e919a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 40V, Negative-QTOF	splash10-0002-2469300000-f7dde65f60fa40e1c147	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 10V, Negative-QTOF	splash10-0a4i-0000000900-c72477f7cbe48e88c186	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 20V, Negative-QTOF	splash10-0a4j-0000500900-b11fb8378bebe54bfd30	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 40V, Negative-QTOF	splash10-0002-0000900000-ce5f0f63ae5dcc8b2d22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 10V, Positive-QTOF	splash10-0002-0000900200-ea14f07ff655c287a046	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 20V, Positive-QTOF	splash10-0a4k-0000900900-6367a64e36052e670391	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clovin 40V, Positive-QTOF	splash10-0002-0000900000-d7fafb5451186c9583ba	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016376

KNApSAcK ID

C00005461

Chemspider ID

22370202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13845945

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860101

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 Clovin (HMDB0037353)

MOL for HMDB0037353 (Clovin)

3D MOL for HMDB0037353 (Clovin)

3D SDF for HMDB0037353 (Clovin)

3D-SDF for HMDB0037353 (Clovin)

PDB for HMDB0037353 (Clovin)

3D PDB for HMDB0037353 (Clovin)

SMILES for HMDB0037353 (Clovin)

INCHI for HMDB0037353 (Clovin)

Structure for HMDB0037353 (Clovin)

3D Structure for HMDB0037353 (Clovin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra