NP-MRD: Showing NP-Card for Myricetin 3-beta-O-galactoside (NP0043925)

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Record Information

Version

2.0

Created at

2021-06-22 17:29:29 UTC

Updated at

2021-06-22 17:29:29 UTC

NP-MRD ID

NP0043925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myricetin 3-beta-O-galactoside

Description

Myricetin 3-galactoside, also known as gmelinoside I, 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. Myricetin 3-galactoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Myricetin 3-beta-O-galactoside is found in Betula pendula, Betula pubescens, Catha edulis, Dioscorea bulbifera, Epilobium hirsutum, Fagopyrum megacarpum, Guiera senegalensis, Hypericum richeri, Juglans mandshurica, Kunzea ambigua, Limonium aureum, Limonium sinense, Morella rubra, Nothofagus antarctica, Nymphaea odorata, Rhoiptelea chiliantha, Saxifraga cernua, Vitis vinifera, Vitis vinifera and Warburgia ugandensis. Myricetin 3-beta-O-galactoside was first documented in 2017 (PMID: 29234420). Based on a literature review very few articles have been published on Myricetin 3-galactoside (PMID: 28872626).

Structure

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

  Mrv1652306222119292D          

 34 37  0  0  1  0            999 V2000
   -0.7145   -1.2375    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 11 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  END

NP0043925
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.0239    2.7219    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.8808    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    0.8629   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.8637   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.2280   -0.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1459    1.2634    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.7163    0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7918    1.8287    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.7784    0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    0.0957    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7659    1.0731   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.9141   -0.7733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3834   -1.5500   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.2012   -1.5503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0583   -1.1246   -2.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -0.0831   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.1655   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.2857   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -2.3538   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -2.3761   -4.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -3.3832   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -4.4650   -3.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -3.3276   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -4.3883   -1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -2.2425   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.0021    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.9181    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    0.9499    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    1.9142    3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.9062    4.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    2.8929    3.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    2.8866    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    3.8397    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.8997    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.5133    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -0.0778    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.3712    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.2996    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    3.6233    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.3201    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.6541   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -1.6519   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.1605   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.6922   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.9110   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.5019   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -3.1822   -4.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -5.2333   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -4.3132   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -2.2170   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.2106    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    1.3793    5.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    3.6480    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    4.5466    3.4725 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 25 17  1  0
 34 27  1  0
  5 35  1  1
  7 36  1  1
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  0
 12 42  1  1
 13 43  1  0
 14 44  1  6
 15 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END

  Mrv1652306222119292D          

 34 37  0  0  1  0            999 V2000
   -0.7145   -1.2375    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 11 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0043925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1

> <INCHI_KEY>
FOHXFLPXBUAOJM-MGMURXEASA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22427537673804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.44840061766666717

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7412577353435

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.367302414620619

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395395250552

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
111.25639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043925
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.0239    2.7219    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.8808    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    0.8629   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.8637   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.2280   -0.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1459    1.2634    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.7163    0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7918    1.8287    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.7784    0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    0.0957    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7659    1.0731   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.9141   -0.7733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3834   -1.5500   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.2012   -1.5503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0583   -1.1246   -2.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -0.0831   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.1655   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.2857   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -2.3538   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -2.3761   -4.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -3.3832   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -4.4650   -3.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -3.3276   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -4.3883   -1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -2.2425   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.0021    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.9181    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    0.9499    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    1.9142    3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.9062    4.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    2.8929    3.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    2.8866    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    3.8397    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.8997    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.5133    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -0.0778    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.3712    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.2996    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    3.6233    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.3201    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.6541   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -1.6519   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.1605   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.6922   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.9110   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.5019   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -3.1822   -4.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -5.2333   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -4.3132   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -2.2170   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.2106    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    1.3793    5.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    3.6480    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    4.5466    3.4725 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 25 17  1  0
 34 27  1  0
  5 35  1  1
  7 36  1  1
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  0
 12 42  1  1
 13 43  1  0
 14 44  1  6
 15 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    2   11   20                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   10                                                       
CONECT   21   17                                                            
CONECT   22   15                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    NP0043925
HETATM    1  O1  UNL     1       0.024   2.722   0.869  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.912   1.881   0.826  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.881   0.863  -0.132  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.225   0.864  -0.977  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.433   0.228  -0.553  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.146   1.263   0.190  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.130   0.716   0.959  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.792   1.829   1.728  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.351   2.778   0.883  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.228   0.096   0.077  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.766   1.073  -0.781  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.542  -0.914  -0.773  1.00  0.00           C  
HETATM   13  O6  UNL     1       4.383  -1.550  -1.670  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.401  -0.201  -1.550  1.00  0.00           C  
HETATM   15  O7  UNL     1       2.058  -1.125  -2.496  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.824  -0.083  -0.272  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.886  -1.166  -1.228  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.129  -1.286  -2.350  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.170  -2.354  -3.232  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.345  -2.376  -4.358  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.045  -3.383  -2.964  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.096  -4.465  -3.844  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.849  -3.328  -1.839  1.00  0.00           C  
HETATM   24  O10 UNL     1      -3.729  -4.388  -1.592  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.760  -2.243  -1.004  1.00  0.00           C  
HETATM   26  O11 UNL     1      -2.845  -0.002   0.602  1.00  0.00           O  
HETATM   27  C16 UNL     1      -2.935   0.918   1.519  1.00  0.00           C  
HETATM   28  C17 UNL     1      -4.010   0.950   2.389  1.00  0.00           C  
HETATM   29  C18 UNL     1      -4.130   1.914   3.371  1.00  0.00           C  
HETATM   30  O12 UNL     1      -5.232   1.906   4.225  1.00  0.00           O  
HETATM   31  C19 UNL     1      -3.165   2.893   3.517  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.077   2.887   2.660  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.079   3.840   2.757  1.00  0.00           O  
HETATM   34  C21 UNL     1      -1.983   1.900   1.678  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.245  -0.513   0.238  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.809  -0.078   1.636  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.644   1.371   2.287  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.118   2.300   2.468  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.528   3.623   1.378  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.976  -0.320   0.747  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.022   0.654  -1.635  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.010  -1.652  -0.129  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.291  -1.160  -2.569  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.917   0.692  -1.992  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.689  -1.911  -2.055  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.471  -0.502  -2.607  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.423  -3.182  -4.961  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.719  -5.233  -3.683  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.300  -4.313  -0.761  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.393  -2.217  -0.133  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.769   0.211   2.302  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.144   1.379   5.073  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.263   3.648   4.289  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.162   4.547   3.473  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   35
CONECT    6    7
CONECT    7    8   10   36
CONECT    8    9   37   38
CONECT    9   39
CONECT   10   11   12   40
CONECT   11   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   44
CONECT   15   45
CONECT   16   17   26
CONECT   17   18   18   25
CONECT   18   19   46
CONECT   19   20   21   21
CONECT   20   47
CONECT   21   22   23
CONECT   22   48
CONECT   23   24   25   25
CONECT   24   49
CONECT   25   50
CONECT   26   27
CONECT   27   28   28   34
CONECT   28   29   51
CONECT   29   30   31   31
CONECT   30   52
CONECT   31   32   53
CONECT   32   33   34   34
CONECT   33   54
END

NP0043925
     RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    0.0239    2.7219    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.8808    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    0.8629   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.8637   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.2280   -0.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1459    1.2634    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.7163    0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7918    1.8287    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.7784    0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    0.0957    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7659    1.0731   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.9141   -0.7733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3834   -1.5500   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.2012   -1.5503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0583   -1.1246   -2.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -0.0831   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.1655   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.2857   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -2.3538   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -2.3761   -4.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -3.3832   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -4.4650   -3.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -3.3276   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -4.3883   -1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -2.2425   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.0021    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.9181    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    0.9499    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    1.9142    3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.9062    4.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    2.8929    3.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    2.8866    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    3.8397    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.8997    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.5133    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -0.0778    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.3712    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.2996    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    3.6233    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.3201    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.6541   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -1.6519   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.1605   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.6922   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.9110   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.5019   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -3.1822   -4.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -5.2333   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -4.3132   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -2.2170   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.2106    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    1.3793    5.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    3.6480    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    4.5466    3.4725 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 25 17  1  0
 34 27  1  0
  5 35  1  1
  7 36  1  1
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  0
 12 42  1  1
 13 43  1  0
 14 44  1  6
 15 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END

View in JSmol

Synonyms

Value	Source
Myricetin-3-O-beta-D-galactoside	ChEBI
Myricetin-3-O-b-D-galactoside	Generator
Myricetin-3-O-β-D-galactoside	Generator
Myricetin 3-O-beta-D-galactopyranoside	HMDB
Myricetin 3-O-galactoside	HMDB
Myricetin 3-O-b-D-galactopyranoside	HMDB
Myricetin 3-O-β-D-galactopyranoside	HMDB
3,3',4',5,5',7-Hexahydroxyflavone 3-β-D-galactopyranoside	HMDB
3,3',4',5,5',7-Hexahydroxyflavone 3-beta-D-galactopyranoside	HMDB
Myricetin 3-O-galactopyranoside	HMDB
Myricetin 3-O-β-D-galactoside	HMDB
Myricetin 3-O-β-galactopyranoside	HMDB
Myricetin 3-β-D-galactoside	HMDB
Myricetin 3-O-beta-D-galactoside	HMDB
Myricetin 3-O-beta-galactopyranoside	HMDB
Myricetin 3-beta-D-galactoside	HMDB
Gmelinoside I	HMDB
Myricetin 3-galactoside	PhytoBank

Chemical Formula

C₂₁H₂₀O₁₃

Average Mass

480.3757 Da

Monoisotopic Mass

480.09039 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1

InChI Key

FOHXFLPXBUAOJM-MGMURXEASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acacia latifolia	KNApSAcK Database	22123792
Betula pendula	LOTUS Database	35616633
Betula pubescens	LOTUS Database	35616633
Camellia sinensis	KNApSAcK Database	22123792
Catha edulis	LOTUS Database	35616633
Chondropetalum spp.	KNApSAcK Database	22123792
Dioscorea bulbifera	LOTUS Database	35616633
Elegia spp.	KNApSAcK Database	22123792
Epilobium hirsutum	LOTUS Database	35616633
Eriogonum nudum	KNApSAcK Database	22123792
Fagopyrum megacarpum	LOTUS Database	35616633
Guiera senegalensis	LOTUS Database	35616633
Haplopappus bailahuen	KNApSAcK Database	22123792
Hypericum richeri	LOTUS Database	35616633
Juglans mandshurica	LOTUS Database	35616633
Kunzea ambigua	LOTUS Database	35616633
Leptarrhena pyrolifolia	KNApSAcK Database	22123792
Limonium aureum	LOTUS Database	35616633
Limonium latifolium	KNApSAcK Database	22123792
Limonium serbicum	KNApSAcK Database	22123792
Limonium sinense	LOTUS Database	35616633
Luma chequen	KNApSAcK Database	22123792
Morella rubra	LOTUS Database	35616633
Myrica gale	KNApSAcK Database	22123792
Nothofagus antarctica	LOTUS Database	35616633
Nymphaea odorata	LOTUS Database	35616633
Oenothera lavendulaefolia	KNApSAcK Database	22123792
Patersonia spp.	KNApSAcK Database	22123792
Pimenta dioica	KNApSAcK Database	22123792
Populus candicans	KNApSAcK Database	22123792
Portea petropolitana	KNApSAcK Database	22123792
Rhoiptelea chiliantha	LOTUS Database	35616633
Saxifraga cernua	LOTUS Database	35616633
Saxifraga spp.	KNApSAcK Database	22123792
Solanum melongena	FooDB	Adrian J. Parr, Annie Ng, and Keith W. Waldron Ester-Linked Phenolic Components of Carrot Cell Wa...
Thea sinensis	KNApSAcK Database	22123792
Trifolium pannonicum	KNApSAcK Database	22123792
Trifolium repens	KNApSAcK Database	22123792
Vitis vinifera	LOTUS Database	35616633
Vitis vinifera L.	Linigton's dataset	19061313
Warburgia ugandensis	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Polyommatus icarus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Monosaccharide
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

monosaccharide derivative (CHEBI:75815 )
beta-D-galactoside (CHEBI:75815 )
glycosyloxyflavone (CHEBI:75815 )
pentahydroxyflavone (CHEBI:75815 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.49	ALOGPS
logP	-0.45	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	226.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.26 m³·mol⁻¹	ChemAxon
Polarizability	44.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034358

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5491408

PDB ID

Not Available

ChEBI ID

75815

Good Scents ID

rw1630001

References

General References

Bae MJ, Karadeniz F, Oh JH, Yu GH, Jang MS, Nam KH, Seo Y, Kong CS: MMP-Inhibitory Effects of Flavonoid Glycosides from Edible Medicinal Halophyte Limonium tetragonum. Evid Based Complement Alternat Med. 2017;2017:6750274. doi: 10.1155/2017/6750274. Epub 2017 Sep 20. [PubMed:29234420 ]
Lee SG, Karadeniz F, Seo Y, Kong CS: Anti-Melanogenic Effects of Flavonoid Glycosides from Limonium tetragonum (Thunb.) Bullock via Inhibition of Tyrosinase and Tyrosinase-Related Proteins. Molecules. 2017 Sep 5;22(9). pii: molecules22091480. doi: 10.3390/molecules22091480. [PubMed:28872626 ]

Showing NP-Card for Myricetin 3-beta-O-galactoside (NP0043925)

MOL for NP0043925 (Myricetin 3-beta-O-galactoside)

3D MOL for NP0043925 (Myricetin 3-beta-O-galactoside)

3D SDF for NP0043925 (Myricetin 3-beta-O-galactoside)

3D-SDF for NP0043925 (Myricetin 3-beta-O-galactoside)

PDB for NP0043925 (Myricetin 3-beta-O-galactoside)

3D PDB for NP0043925 (Myricetin 3-beta-O-galactoside)

SMILES for NP0043925 (Myricetin 3-beta-O-galactoside)

INCHI for NP0043925 (Myricetin 3-beta-O-galactoside)

Structure for NP0043925 (Myricetin 3-beta-O-galactoside)

3D Structure for NP0043925 (Myricetin 3-beta-O-galactoside)