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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:02:08 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040487

Secondary Accession Numbers

HMDB40487

Metabolite Identification

Common Name

Moracetin

Description

Moracetin 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. Moracetin has been detected, but not quantified in, fruits. This could make moracetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Moracetin.

Structure

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


  Mrv0541 05061311522D          

 55 60  0  0  0  0            999 V2000
    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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
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   -0.7145   -5.3625    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    2.1434   -0.4125    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
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 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
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 29  9  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  6  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  2  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49  7  1  0  0  0  0
 49 31  1  0  0  0  0
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 54 33  1  0  0  0  0
 55 30  1  0  0  0  0
 55 33  1  0  0  0  0
M  END

HMDB0040487
     RDKit          3D
Moracetin
 95100  0  0  0  0  0  0  0  0999 V2000
    5.6681   -2.4124    2.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427   -1.8210    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.4982    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.0808    1.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.1972    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.9201    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.9890    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    0.0528    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    0.2318    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.5582   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.2447   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.7038   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.2130   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    0.6364   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023    0.1265   -2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7524    0.9576   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    2.1297   -2.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2143    2.1735   -4.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1091    0.9509   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9247    2.2406   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2197   -0.0570   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7045    1.3090    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0805   -1.1184    2.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.5681    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -2.5627   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1218   -0.1079    2.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2249   -0.4973    4.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 70  1  0
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 49 92  1  0
 51 93  1  0
 52 94  1  0
 54 95  1  0
M  END


  Mrv0541 05061311522D          

 55 60  0  0  0  0            999 V2000
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  2  1  2  0  0  0  0
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 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040487

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2

> <INCHI_KEY>
XXHSUYNZCSBPBG-UHFFFAOYSA-N

> <FORMULA>
C33H40O22

> <MOLECULAR_WEIGHT>
788.6575

> <EXACT_MASS>
788.201122964

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
75.0378012315775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-3.6865065873333336

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.45104067499486

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960814887176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678956693701143

> <JCHEM_POLAR_SURFACE_AREA>
364.90000000000015

> <JCHEM_REFRACTIVITY>
174.10210000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040487
     RDKit          3D
Moracetin
 95100  0  0  0  0  0  0  0  0999 V2000
    5.6681   -2.4124    2.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427   -1.8210    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.4982    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.0808    1.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.1972    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.9201    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.9890    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    0.0528    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    0.2318    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.5582   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.2447   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.7038   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.2130   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6023    0.1265   -2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8778    3.5331   -3.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4933    1.0898    3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.1022    5.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.9101    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.9013    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    2.2049    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.4472    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    5.6423   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    2.8468   -3.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    1.1728   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281   -1.9004   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1741   -4.2414   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9262   -5.4315    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -5.3422    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
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 54 95  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -9.240   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   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      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   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      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -12.320   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      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   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      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667  -9.240   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      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   11                                                       
CONECT    3    9   12                                                       
CONECT    4   10   13                                                       
CONECT    5   10   14                                                       
CONECT    6   15   34                                                       
CONECT    7   16   49                                                       
CONECT    8   17   50                                                       
CONECT    9    1    3   29                                                  
CONECT   10    4    5   35                                                  
CONECT   11    2   12   36                                                  
CONECT   12    3   11   37                                                  
CONECT   13    4   18   38                                                  
CONECT   14    5   18   51                                                  
CONECT   15    6   19   52                                                  
CONECT   16    7   20   53                                                  
CONECT   17    8   21   54                                                  
CONECT   18   13   14   22                                                  
CONECT   19   15   23   39                                                  
CONECT   20   16   24   40                                                  
CONECT   21   17   25   41                                                  
CONECT   22   18   30   42                                                  
CONECT   23   19   26   43                                                  
CONECT   24   20   27   44                                                  
CONECT   25   21   28   45                                                  
CONECT   26   23   31   46                                                  
CONECT   27   24   32   47                                                  
CONECT   28   25   33   48                                                  
CONECT   29    9   30   51                                                  
CONECT   30   22   29   55                                                  
CONECT   31   26   49   52                                                  
CONECT   32   27   50   53                                                  
CONECT   33   28   54   55                                                  
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49    7   31                                                       
CONECT   50    8   32                                                       
CONECT   51   14   29                                                       
CONECT   52   15   31                                                       
CONECT   53   16   32                                                       
CONECT   54   17   33                                                       
CONECT   55   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0040487
HETATM    1  O1  UNL     1       5.668  -2.412   2.416  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.243  -1.821   1.489  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.923  -0.498   1.106  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.902   0.081   1.849  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.527  -0.197   1.524  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.935   0.920   1.044  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.572   0.989   1.081  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.875   0.053   0.097  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.478   0.232   0.268  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.275  -0.558  -0.546  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.022   0.245  -1.355  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.204   0.704  -0.838  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.346   0.213  -1.667  1.00  0.00           C  
HETATM   14  O6  UNL     1      -5.582   0.636  -1.183  1.00  0.00           O  
HETATM   15  C9  UNL     1      -6.602   0.126  -2.020  1.00  0.00           C  
HETATM   16  O7  UNL     1      -7.400   1.119  -2.530  1.00  0.00           O  
HETATM   17  C10 UNL     1      -8.752   0.958  -2.332  1.00  0.00           C  
HETATM   18  C11 UNL     1      -9.479   2.130  -2.979  1.00  0.00           C  
HETATM   19  O8  UNL     1      -9.214   2.173  -4.342  1.00  0.00           O  
HETATM   20  C12 UNL     1      -9.109   0.951  -0.848  1.00  0.00           C  
HETATM   21  O9  UNL     1      -8.925   2.241  -0.376  1.00  0.00           O  
HETATM   22  C13 UNL     1      -8.220  -0.057  -0.175  1.00  0.00           C  
HETATM   23  O10 UNL     1      -8.948  -0.973   0.590  1.00  0.00           O  
HETATM   24  C14 UNL     1      -7.381  -0.847  -1.152  1.00  0.00           C  
HETATM   25  O11 UNL     1      -8.085  -1.785  -1.865  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.428   0.438   0.609  1.00  0.00           C  
HETATM   27  O12 UNL     1      -2.705   1.309   1.441  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.233  -0.998   0.985  1.00  0.00           C  
HETATM   29  O13 UNL     1      -3.081  -1.118   2.375  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.075  -1.568   0.240  1.00  0.00           C  
HETATM   31  O14 UNL     1      -2.488  -2.563  -0.642  1.00  0.00           O  
HETATM   32  C18 UNL     1       0.978   0.758   2.432  1.00  0.00           C  
HETATM   33  O15 UNL     1      -0.122  -0.108   2.404  1.00  0.00           O  
HETATM   34  C19 UNL     1       1.951   0.253   3.448  1.00  0.00           C  
HETATM   35  O16 UNL     1       1.225  -0.497   4.393  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.915  -0.711   2.809  1.00  0.00           C  
HETATM   37  O17 UNL     1       2.282  -1.940   2.672  1.00  0.00           O  
HETATM   38  C21 UNL     1       6.553   0.136   0.104  1.00  0.00           C  
HETATM   39  C22 UNL     1       6.275   1.485  -0.324  1.00  0.00           C  
HETATM   40  C23 UNL     1       5.594   2.422   0.383  1.00  0.00           C  
HETATM   41  C24 UNL     1       5.321   3.710  -0.111  1.00  0.00           C  
HETATM   42  C25 UNL     1       5.760   4.072  -1.386  1.00  0.00           C  
HETATM   43  O18 UNL     1       5.501   5.330  -1.887  1.00  0.00           O  
HETATM   44  C26 UNL     1       6.452   3.136  -2.114  1.00  0.00           C  
HETATM   45  O19 UNL     1       6.878   3.533  -3.392  1.00  0.00           O  
HETATM   46  C27 UNL     1       6.697   1.900  -1.605  1.00  0.00           C  
HETATM   47  O20 UNL     1       7.513  -0.556  -0.534  1.00  0.00           O  
HETATM   48  C28 UNL     1       7.844  -1.780  -0.218  1.00  0.00           C  
HETATM   49  C29 UNL     1       8.848  -2.455  -0.910  1.00  0.00           C  
HETATM   50  C30 UNL     1       9.217  -3.740  -0.601  1.00  0.00           C  
HETATM   51  O21 UNL     1      10.238  -4.389  -1.322  1.00  0.00           O  
HETATM   52  C31 UNL     1       8.601  -4.424   0.421  1.00  0.00           C  
HETATM   53  C32 UNL     1       7.607  -3.778   1.116  1.00  0.00           C  
HETATM   54  O22 UNL     1       6.948  -4.403   2.151  1.00  0.00           O  
HETATM   55  C33 UNL     1       7.229  -2.470   0.804  1.00  0.00           C  
HETATM   56  H1  UNL     1       3.540  -0.955   0.710  1.00  0.00           H  
HETATM   57  H2  UNL     1       1.311   2.051   0.776  1.00  0.00           H  
HETATM   58  H3  UNL     1       1.223   0.342  -0.915  1.00  0.00           H  
HETATM   59  H4  UNL     1       1.182  -0.975   0.371  1.00  0.00           H  
HETATM   60  H5  UNL     1      -0.591  -1.166  -1.186  1.00  0.00           H  
HETATM   61  H6  UNL     1      -3.177   1.828  -0.957  1.00  0.00           H  
HETATM   62  H7  UNL     1      -4.329  -0.888  -1.781  1.00  0.00           H  
HETATM   63  H8  UNL     1      -4.247   0.604  -2.722  1.00  0.00           H  
HETATM   64  H9  UNL     1      -6.146  -0.469  -2.853  1.00  0.00           H  
HETATM   65  H10 UNL     1      -9.128   0.049  -2.856  1.00  0.00           H  
HETATM   66  H11 UNL     1      -9.181   3.072  -2.466  1.00  0.00           H  
HETATM   67  H12 UNL     1     -10.574   2.041  -2.859  1.00  0.00           H  
HETATM   68  H13 UNL     1     -10.016   2.038  -4.881  1.00  0.00           H  
HETATM   69  H14 UNL     1     -10.185   0.684  -0.733  1.00  0.00           H  
HETATM   70  H15 UNL     1      -8.879   2.279   0.617  1.00  0.00           H  
HETATM   71  H16 UNL     1      -7.486   0.428   0.523  1.00  0.00           H  
HETATM   72  H17 UNL     1      -8.409  -1.369   1.325  1.00  0.00           H  
HETATM   73  H18 UNL     1      -6.622  -1.395  -0.521  1.00  0.00           H  
HETATM   74  H19 UNL     1      -8.427  -2.466  -1.234  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.507   0.683   0.820  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.154   1.286   2.315  1.00  0.00           H  
HETATM   77  H22 UNL     1      -4.181  -1.545   0.743  1.00  0.00           H  
HETATM   78  H23 UNL     1      -3.689  -1.768   2.768  1.00  0.00           H  
HETATM   79  H24 UNL     1      -1.386  -2.065   0.954  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.059  -2.506  -1.537  1.00  0.00           H  
HETATM   81  H26 UNL     1       0.545   1.722   2.849  1.00  0.00           H  
HETATM   82  H27 UNL     1      -0.694  -0.031   3.182  1.00  0.00           H  
HETATM   83  H28 UNL     1       2.493   1.090   3.962  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.758   0.102   5.002  1.00  0.00           H  
HETATM   85  H30 UNL     1       3.719  -0.910   3.594  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.314  -1.901   2.660  1.00  0.00           H  
HETATM   87  H32 UNL     1       5.251   2.205   1.388  1.00  0.00           H  
HETATM   88  H33 UNL     1       4.779   4.447   0.460  1.00  0.00           H  
HETATM   89  H34 UNL     1       5.784   5.642  -2.787  1.00  0.00           H  
HETATM   90  H35 UNL     1       7.382   2.847  -3.934  1.00  0.00           H  
HETATM   91  H36 UNL     1       7.240   1.173  -2.183  1.00  0.00           H  
HETATM   92  H37 UNL     1       9.328  -1.900  -1.716  1.00  0.00           H  
HETATM   93  H38 UNL     1      11.174  -4.241  -0.914  1.00  0.00           H  
HETATM   94  H39 UNL     1       8.926  -5.431   0.624  1.00  0.00           H  
HETATM   95  H40 UNL     1       7.199  -5.342   2.395  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4   38   38
CONECT    4    5
CONECT    5    6   36   56
CONECT    6    7
CONECT    7    8   32   57
CONECT    8    9   58   59
CONECT    9   10
CONECT   10   11   30   60
CONECT   11   12
CONECT   12   13   26   61
CONECT   13   14   62   63
CONECT   14   15
CONECT   15   16   24   64
CONECT   16   17
CONECT   17   18   20   65
CONECT   18   19   66   67
CONECT   19   68
CONECT   20   21   22   69
CONECT   21   70
CONECT   22   23   24   71
CONECT   23   72
CONECT   24   25   73
CONECT   25   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   80
CONECT   32   33   34   81
CONECT   33   82
CONECT   34   35   36   83
CONECT   35   84
CONECT   36   37   85
CONECT   37   86
CONECT   38   39   47
CONECT   39   40   40   46
CONECT   40   41   87
CONECT   41   42   42   88
CONECT   42   43   44
CONECT   43   89
CONECT   44   45   46   46
CONECT   45   90
CONECT   46   91
CONECT   47   48
CONECT   48   49   49   55
CONECT   49   50   92
CONECT   50   51   52   52
CONECT   51   93
CONECT   52   53   94
CONECT   53   54   55   55
CONECT   54   95
END

HMDB0040487
     RDKit          3D
Moracetin
 95100  0  0  0  0  0  0  0  0999 V2000
    5.6681   -2.4124    2.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427   -1.8210    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.4982    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.0808    1.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.1972    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.9201    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.9890    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    0.0528    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    0.2318    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.5582   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.2447   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.7038   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.2130   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    0.6364   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023    0.1265   -2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    1.1191   -2.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7524    0.9576   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    2.1297   -2.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2143    2.1735   -4.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1091    0.9509   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9247    2.2406   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2197   -0.0570   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9476   -0.9727    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811   -0.8466   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -1.7854   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    0.4375    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    1.3090    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.9978    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -1.1184    2.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.5681    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -2.5627   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.7585    2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.1079    2.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.2527    3.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -0.4973    4.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.7115    2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -1.9404    2.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    0.1365    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754    1.4853   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    2.4221    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    3.7098   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    4.0722   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    5.3300   -1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    3.1360   -2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    3.5331   -3.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972    1.9001   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -0.5558   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -1.7805   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8483   -2.4554   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172   -3.7396   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2380   -4.3889   -1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   -4.4245    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6074   -3.7781    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -4.4035    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -2.4704    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -0.9552    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    2.0507    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.3422   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.9750    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.1658   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    1.8278   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.8879   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.6044   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456   -0.4695   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1279    0.0492   -2.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    3.0719   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5735    2.0412   -2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0158    2.0383   -4.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1847    0.6840   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8793    2.2788    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    0.4284    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4086   -1.3692    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -1.3952   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269   -2.4656   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    0.6834    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.2857    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -1.5445    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.7677    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.0646    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -2.5056   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    1.7220    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.0311    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    1.0898    3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.1022    5.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.9101    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.9013    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    2.2049    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.4472    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    5.6423   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    2.8468   -3.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    1.1728   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281   -1.9004   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1741   -4.2414   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9262   -5.4315    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -5.3422    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
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 36 37  1  0
  3 38  2  0
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 38 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
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 50 52  2  0
 52 53  1  0
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 53 55  2  0
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 36  5  1  0
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 30 10  1  0
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  5 56  1  0
  7 57  1  0
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 54 95  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-gentiotrioside	HMDB

Chemical Formula

C₃₃H₄₀O₂₂

Average Molecular Weight

788.6575

Monoisotopic Molecular Weight

788.201122964

IUPAC Name

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

Traditional Name

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

CAS Registry Number

61474-16-6

SMILES

OCC1OC(OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2

InChI Key

XXHSUYNZCSBPBG-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
5-hydroxyflavonoid
7-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
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary 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: HMDB0040487)
Cytoplasm (HMDB: HMDB0040487)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040487)

Source

Exogenous

Food

Food (HMDB: HMDB0040487)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040487)

Not Available

Nutrient (HMDB: HMDB0040487)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 - 214 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 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	12.6 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	364.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.1 m³·mol⁻¹	ChemAxon
Polarizability	75.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	255.231	30932474
DeepCCS	[M-H]-	253.406	30932474
DeepCCS	[M-2H]-	286.919	30932474
DeepCCS	[M+Na]+	260.837	30932474
AllCCS	[M+H]+	254.3	32859911
AllCCS	[M+H-H2O]+	254.1	32859911
AllCCS	[M+NH4]+	254.3	32859911
AllCCS	[M+Na]+	254.3	32859911
AllCCS	[M-H]-	255.8	32859911
AllCCS	[M+Na-2H]-	259.8	32859911
AllCCS	[M+HCOO]-	264.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moracetin	OCC1OC(OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	6061.0	Standard polar	33892256
Moracetin	OCC1OC(OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	6276.4	Standard non polar	33892256
Moracetin	OCC1OC(OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	7228.8	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 - Moracetin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracetin GC-MS (TMS_1_14) - 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 - Moracetin 10V, Positive-QTOF	splash10-0uki-0129201800-8ed630d44761ccea52cc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 20V, Positive-QTOF	splash10-0udi-0239201000-6feb6d04e041dee487cc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 40V, Positive-QTOF	splash10-0udi-1749000200-4ee6dfdd087d63d5fa37	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 10V, Negative-QTOF	splash10-0wmr-2538402900-bd506d70a9893ae95b80	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 20V, Negative-QTOF	splash10-0udi-2429100200-483d46aa80239dc2cc51	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 40V, Negative-QTOF	splash10-0udi-2659000000-da6ac57f2ae8a44a21f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 10V, Positive-QTOF	splash10-0udi-0009000200-9df56398b2922bafa537	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 20V, Positive-QTOF	splash10-0ue0-0009000900-e1865a6aae7b6b037995	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 10V, Negative-QTOF	splash10-000i-0000000900-bbb0cc8424f2d5254258	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 20V, Negative-QTOF	splash10-0f79-0005000900-a3319ba307afdb6e784e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracetin 40V, Negative-QTOF	splash10-0udi-0019000100-954ea8ad65ae0c675bbc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB020247

KNApSAcK ID

C00057470

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

78385327

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1883761

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 Moracetin (HMDB0040487)

MOL for HMDB0040487 (Moracetin)

3D MOL for HMDB0040487 (Moracetin)

3D SDF for HMDB0040487 (Moracetin)

3D-SDF for HMDB0040487 (Moracetin)

PDB for HMDB0040487 (Moracetin)

3D PDB for HMDB0040487 (Moracetin)

SMILES for HMDB0040487 (Moracetin)

INCHI for HMDB0040487 (Moracetin)

Structure for HMDB0040487 (Moracetin)

3D Structure for HMDB0040487 (Moracetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra