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Showing metabocard for Dihydromyricetin 3-rhamnoside (HMDB0303822)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:54:04 UTC
Update Date2021-09-24 04:54:04 UTC
HMDB IDHMDB0303822
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydromyricetin 3-rhamnoside
DescriptionDihydromyricetin 3-rhamnoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Dihydromyricetin 3-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydromyricetin 3-rhamnoside can be found in grape wine, which makes dihydromyricetin 3-rhamnoside a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

Dihydromyricetin 3-O-rhamnoside
  Mrv1652309281722402D          

 33 36  0  0  0  0            999 V2000
   -0.2597   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
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3D MOL for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

HMDB0303822
     RDKit          3D
Dihydromyricetin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    2.4817   -0.3824   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.5587   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -1.5134   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.2862    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -0.3126    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    0.5619    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.6116    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    1.7029    2.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    2.5982    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    3.8810    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    4.3015    2.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656    4.7725    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    4.3405    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    5.2530   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    3.0653   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    2.1559    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.8703   -0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.0937    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -1.3412   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -1.3299   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -2.4957   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -2.4529   -3.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -3.7173   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -4.8848   -2.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -3.7587   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -5.0092    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -2.5659    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    0.1721    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    0.3286    2.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.8385    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.2227    1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -1.3919   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.5291   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.5439   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.5079   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.2692   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -2.5064   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.4420   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    1.0691   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.7862    3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    5.7606    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    5.8414   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    2.7221   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.2464    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.3966   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -1.5632   -4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -4.8462   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -5.1341    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -2.6368    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.1390    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    0.0852    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -1.6951    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -0.4588    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -2.3697   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.3822   -0.8187 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  2  1  0
 18  6  1  0
 27 19  1  0
 16  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END
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3D SDF for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

Dihydromyricetin 3-O-rhamnoside
  Mrv1652309281722402D          

 33 36  0  0  0  0            999 V2000
   -0.2597   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303822

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3

> <INCHI_KEY>
QMGYCEQXKDMHDB-UHFFFAOYSA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.3922

> <EXACT_MASS>
466.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.440550322711545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.7888932673333328

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.753559218647172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.720757334608036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
107.45939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

HMDB0303822
     RDKit          3D
Dihydromyricetin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    2.4817   -0.3824   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.5587   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -1.5134   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.2862    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -0.3126    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    0.5619    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.6116    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    1.7029    2.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    2.5982    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    3.8810    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    4.3015    2.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656    4.7725    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    4.3405    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    5.2530   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    3.0653   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    2.1559    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.8703   -0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.0937    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -1.3412   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -1.3299   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -2.4957   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -2.4529   -3.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -3.7173   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -4.8848   -2.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -3.7587   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -5.0092    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -2.5659    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    0.1721    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    0.3286    2.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.8385    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.2227    1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -1.3919   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.5291   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.5439   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.5079   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.2692   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -2.5064   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.4420   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    1.0691   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.7862    3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    5.7606    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    5.8414   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    2.7221   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.2464    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.3966   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -1.5632   -4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -4.8462   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -5.1341    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -2.6368    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.1390    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    0.0852    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -1.6951    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -0.4588    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -2.3697   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.3822   -0.8187 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  2  1  0
 18  6  1  0
 27 19  1  0
 16  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END
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PDB for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

HEADER    PROTEIN                                 28-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Dihydromyricetin 3-O-rhamnoside                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.485  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.849  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.849  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.182  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.182  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.849  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.849  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.485   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.819  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.152   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.486  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.820   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.486  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.152  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.152  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.819  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.485  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.485  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.182   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.516  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.850   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.183  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.850   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.183   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.516   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.516   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.182   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.516  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.850  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.516  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.850  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.182  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.182  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19    7   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19                                                       
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    2   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END
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3D PDB for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

COMPND    HMDB0303822
HETATM    1  C1  UNL     1       2.482  -0.382  -2.083  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.662  -1.559  -1.111  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.639  -1.513  -0.218  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.434  -0.286   0.408  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.338  -0.313   1.251  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.611   0.562   0.817  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.949   1.612   1.815  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.481   1.703   2.962  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.923   2.598   1.359  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.992   3.881   1.877  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.129   4.302   2.858  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.966   4.773   1.385  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.815   4.340   0.406  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.779   5.253  -0.069  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.740   3.065  -0.104  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.800   2.156   0.351  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.728   0.870  -0.165  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.942  -0.094   0.496  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.801  -1.341  -0.247  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.523  -1.330  -1.592  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.382  -2.496  -2.329  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.102  -2.453  -3.686  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.524  -3.717  -1.695  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.382  -4.885  -2.432  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.803  -3.759  -0.342  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.935  -5.009   0.243  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.938  -2.566   0.365  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.700   0.172   1.106  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.463   0.329   2.468  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.805  -0.839   0.944  1.00  0.00           C  
HETATM   31  O11 UNL     1       5.021  -0.223   1.316  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.979  -1.392  -0.417  1.00  0.00           C  
HETATM   33  O12 UNL     1       4.778  -0.529  -1.203  1.00  0.00           O  
HETATM   34  H1  UNL     1       3.085  -0.544  -3.000  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.884   0.508  -1.571  1.00  0.00           H  
HETATM   36  H3  UNL     1       1.415  -0.269  -2.275  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.654  -2.506  -1.719  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.236   0.442  -0.391  1.00  0.00           H  
HETATM   39  H6  UNL     1      -0.265   1.069  -0.097  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.413   3.786   3.254  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.983   5.761   1.817  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.512   5.841  -0.860  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.422   2.722  -0.888  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.442  -0.246   1.499  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.408  -0.397  -2.111  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.997  -1.563  -4.154  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.178  -4.846  -3.419  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.140  -5.134   1.233  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.155  -2.637   1.413  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.065   1.139   0.721  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.223   0.085   3.033  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.685  -1.695   1.670  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.281  -0.459   2.241  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.518  -2.370  -0.312  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.812   0.382  -0.819  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   32   37
CONECT    3    4
CONECT    4    5   28   38
CONECT    5    6
CONECT    6    7   18   39
CONECT    7    8    8    9
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   40
CONECT   12   13   13   41
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18
CONECT   18   19   44
CONECT   19   20   20   27
CONECT   20   21   45
CONECT   21   22   23   23
CONECT   22   46
CONECT   23   24   25
CONECT   24   47
CONECT   25   26   27   27
CONECT   26   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END
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SMILES for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
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INCHI for HMDB0303822 (Dihydromyricetin 3-rhamnoside)

InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H22O12
Average Molecular Weight466.3922
Monoisotopic Molecular Weight466.111126168
IUPAC Name5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3
InChI KeyQMGYCEQXKDMHDB-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Epigallocatechin
  • Flavonoid-3-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavanone
  • Flavanonol
  • Hydroxyflavonoid
  • Flavan
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Pyrogallol derivative
  • Benzenetriol
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.8ALOGPS
logP0.79ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)7.72ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area206.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity107.46 m³·mol⁻¹ChemAxon
Polarizability43.44 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+206.70932859911
AllCCS[M+H-H2O]+204.43532859911
AllCCS[M+Na]+209.39132859911
AllCCS[M+NH4]+208.79532859911
AllCCS[M-H]-203.46432859911
AllCCS[M+Na-2H]-203.99632859911
AllCCS[M+HCOO]-204.73532859911
DeepCCS[M+H]+200.44730932474
DeepCCS[M-H]-198.05230932474
DeepCCS[M-2H]-230.93530932474
DeepCCS[M+Na]+206.3630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 10V, Positive-QTOFsplash10-00xr-0209600000-81528a514c117df085062019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 20V, Positive-QTOFsplash10-0fk9-0918100000-73952354f8cec2cc0e912019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 40V, Positive-QTOFsplash10-0f9i-1901000000-63a089141b211799c9c92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 10V, Negative-QTOFsplash10-014i-1307900000-d04bd76e3f3ee60852bc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 20V, Negative-QTOFsplash10-0gb9-0709200000-54b11ce4a0a2461c64f62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 40V, Negative-QTOFsplash10-016u-3912000000-3ed5e3e4369b4d2590c72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 10V, Positive-QTOFsplash10-014i-0000900000-2ed003ec55664a72da2b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 20V, Positive-QTOFsplash10-0uxs-0900400000-9c461fad1387597afd0d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 40V, Positive-QTOFsplash10-0udi-0902000000-08bbf3b7d252acc550a52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 10V, Negative-QTOFsplash10-014i-0000900000-5a3dbce4f08b722998352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 20V, Negative-QTOFsplash10-0gb9-0900800000-cf782a8004ba5046a8352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyricetin 3-rhamnoside 40V, Negative-QTOFsplash10-03di-0409000000-5b23a28375314f1fb6ad2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021841
KNApSAcK IDNot Available
Chemspider ID2983976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3754658
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available