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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:24:35 UTC

Update Date

2021-09-24 03:24:36 UTC

HMDB ID

HMDB0303631

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Myricetin 3-glucoside

Description

Myricetin 3-glucoside 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. Myricetin 3-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Myricetin 3-glucoside can be found in a number of food items such as blackcurrant, common grape, highbush blueberry, and tea, which makes myricetin 3-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241218422D          

 34 37  0  0  0  0            999 V2000
    1.7853    3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3569   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -2.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  6  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  6  0  0  0
 22 21  1  1  0  0  0
M  END

HMDB0303631
     RDKit          3D
Myricetin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.3416   -2.4740   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -1.8835   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.4965   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.1278   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.1462    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.9317   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.9360    0.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2541   -2.1763    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -2.1920    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.3119    0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5892    0.2378    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.4479    0.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1198    2.6810    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.4427    0.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674    2.2074    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.0916   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.5208   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.9363    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    3.2388    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    3.6444    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    4.1867    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    5.5123    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.8114   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    4.7552   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.4756   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.6413   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -1.9126   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.6244   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -3.9751   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -4.6759   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -4.6406   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -3.9476   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.5803   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -2.5719   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.1208    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.8308    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -2.1164   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -3.0574    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -2.0226    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4337   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    0.7076   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    1.2296    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    3.2570    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.0712   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    3.1532    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.1844    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    2.9118    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    5.8058    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.5313   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.1880   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -2.0850   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.0741    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -5.7089   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -5.5735   -1.6253 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  6
 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


  Mrv0541 02241218422D          

 34 37  0  0  0  0            999 V2000
    1.7853    3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3569   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -2.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  6  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  6  0  0  0
 22 21  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303631

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=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-LIBJPBHASA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21120665301019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,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>
8.077433849564539

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092421833157

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303631
     RDKit          3D
Myricetin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.3416   -2.4740   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -1.8835   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.4965   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.1278   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.1462    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.9317   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.9360    0.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2541   -2.1763    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -2.1920    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.3119    0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5892    0.2378    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.4479    0.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1198    2.6810    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.4427    0.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674    2.2074    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.0916   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.5208   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.9363    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    3.2388    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    3.6444    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    4.1867    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    5.5123    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.8114   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    4.7552   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.4756   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.6413   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -1.9126   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.6244   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -3.9751   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -4.6759   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -4.6406   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -3.9476   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.5803   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -2.5719   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.1208    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.8308    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -2.1164   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -3.0574    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -2.0226    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4337   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    0.7076   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    1.2296    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    3.2570    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.0712   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    3.1532    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.1844    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    2.9118    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    5.8058    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.5313   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.1880   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -2.0850   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.0741    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -5.7089   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -5.5735   -1.6253 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  6
 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.333   6.635   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.333   5.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   4.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   2.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.333   2.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.667   2.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.667   4.325   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.002   5.095   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.002   2.015   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.335  -1.834   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.335  -0.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.667   0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.667   2.015   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.335   2.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001   2.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001   0.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.668  -0.294   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.668  -1.834   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.002   2.785   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.668  -6.454   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.668  -4.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.666  -4.144   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.666  -2.604   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.001  -1.834   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.333  -2.604   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.667  -1.834   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.001  -4.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.333  -4.144   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.667  -4.914   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.001  -0.294   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.666   0.476   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.666   2.015   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.668   2.785   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.001  -6.454   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17                                                            
CONECT   19   13                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   23   27   21                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   22   28   34                                                  
CONECT   28   25   27   29                                                  
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   17   30   32                                                  
CONECT   32    4   31   33                                                  
CONECT   33   15   32                                                       
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0303631
HETATM    1  O1  UNL     1      -0.342  -2.474  -1.293  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.709  -1.883  -0.971  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.689  -0.497  -0.726  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.521   0.128  -0.851  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.460   0.146   0.253  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.297  -0.932  -0.054  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.512  -0.936   0.553  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.254  -2.176   0.116  1.00  0.00           C  
HETATM    9  O4  UNL     1      -5.508  -2.192   0.735  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.239   0.312   0.025  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.589   0.238   0.241  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.565   1.448   0.759  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.120   2.681   0.433  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.103   1.443   0.348  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.467   2.207   1.364  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.843   0.092  -0.388  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.948   1.521  -0.116  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.090   1.936   0.586  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.366   3.239   0.865  1.00  0.00           C  
HETATM   20  O8  UNL     1       4.506   3.644   1.566  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.455   4.187   0.423  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.729   5.512   0.704  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.326   3.811  -0.269  1.00  0.00           C  
HETATM   24  O10 UNL     1       0.412   4.755  -0.713  1.00  0.00           O  
HETATM   25  C15 UNL     1       1.067   2.476  -0.542  1.00  0.00           C  
HETATM   26  O11 UNL     1       2.960  -0.641  -0.288  1.00  0.00           O  
HETATM   27  C16 UNL     1       3.042  -1.913  -0.498  1.00  0.00           C  
HETATM   28  C17 UNL     1       4.221  -2.624  -0.382  1.00  0.00           C  
HETATM   29  C18 UNL     1       4.288  -3.975  -0.609  1.00  0.00           C  
HETATM   30  O12 UNL     1       5.507  -4.676  -0.483  1.00  0.00           O  
HETATM   31  C19 UNL     1       3.138  -4.641  -0.965  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.959  -3.948  -1.084  1.00  0.00           C  
HETATM   33  O13 UNL     1       0.777  -4.580  -1.441  1.00  0.00           O  
HETATM   34  C21 UNL     1       1.885  -2.572  -0.854  1.00  0.00           C  
HETATM   35  H1  UNL     1      -0.852  -0.121   1.142  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.492  -0.831   1.649  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.376  -2.116  -0.993  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.683  -3.057   0.425  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.212  -2.023   0.052  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.963   0.434  -1.056  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.038   0.708  -0.527  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.678   1.230   1.855  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.226   3.257   1.253  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.064   2.071  -0.569  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.403   3.153   1.108  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.806   1.184   0.935  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.136   2.912   1.865  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.551   5.806   1.210  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.418   4.531  -1.217  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.203   2.188  -1.108  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.112  -2.085  -0.102  1.00  0.00           H  
HETATM   52  H18 UNL     1       5.759  -5.074   0.412  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.157  -5.709  -1.152  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.742  -5.573  -1.625  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

HMDB0303631
     RDKit          3D
Myricetin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.3416   -2.4740   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -1.8835   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.4965   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.1278   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.1462    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.9317   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.9360    0.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2541   -2.1763    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -2.1920    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.3119    0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5892    0.2378    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.4479    0.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1198    2.6810    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.4427    0.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674    2.2074    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.0916   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.5208   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.9363    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    3.2388    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    3.6444    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    4.1867    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    5.5123    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.8114   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    4.7552   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.4756   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.6413   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -1.9126   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.6244   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -3.9751   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -4.6759   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -4.6406   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -3.9476   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.5803   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -2.5719   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.1208    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.8308    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -2.1164   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -3.0574    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -2.0226    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4337   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    0.7076   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    1.2296    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    3.2570    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.0712   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    3.1532    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.1844    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    2.9118    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    5.8058    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.5313   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.1880   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -2.0850   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.0741    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -5.7089   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -5.5735   -1.6253 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  6
 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 View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₃

Average Molecular Weight

480.3757

Monoisotopic Molecular Weight

480.090390726

IUPAC Name

5,7-dihydroxy-3-{[(2S,3R,4S,5S,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,5S,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=C(C(O)=CC(O)=C3)C2=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-LIBJPBHASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
Pentose monosaccharide
1-benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Ether
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303631)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.49	ALOGPS
logP	-0.45	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.43	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	44.21 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	207.189	32859911
AllCCS	[M+H-H2O]+	204.933	32859911
AllCCS	[M+Na]+	209.848	32859911
AllCCS	[M+NH4]+	209.258	32859911
AllCCS	[M-H]-	204.371	32859911
AllCCS	[M+Na-2H]-	204.827	32859911
AllCCS	[M+HCOO]-	205.483	32859911
DeepCCS	[M+H]+	200.441	30932474
DeepCCS	[M-H]-	198.113	30932474
DeepCCS	[M-2H]-	231.404	30932474
DeepCCS	[M+Na]+	206.353	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4355 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1827.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	63.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	133.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	372.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	526.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	346.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	699.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	287.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1666.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	650.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	166.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	426.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-glucoside GC-MS (TMS_5_85) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 10V, Positive-QTOF	splash10-0159-0109600000-53ccb46525c72e380175	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 20V, Positive-QTOF	splash10-014i-0109100000-4de2686c4f511b177e6d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 40V, Positive-QTOF	splash10-0udi-2927000000-5272046eca620550e34e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 10V, Negative-QTOF	splash10-00or-1306900000-1c4e69acf7ab411aaf2d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 20V, Negative-QTOF	splash10-014i-1429200000-52abbd45f20f41ec13de	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 40V, Negative-QTOF	splash10-0670-6954000000-e890b34f0058d0b985ee	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 10V, Positive-QTOF	splash10-014i-0009200000-3912be94ff194b41c8e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 20V, Positive-QTOF	splash10-0160-0009900000-6c30136a0de4443fdcf3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 40V, Positive-QTOF	splash10-014i-0009000000-f926ef52b5f0c4a4b877	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 10V, Negative-QTOF	splash10-004i-0000900000-4d9e59ad5d13f1e3906f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 20V, Negative-QTOF	splash10-00or-0005900000-73f940500cbe49698d72	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-glucoside 40V, Negative-QTOF	splash10-014i-0019100000-2601b7dfc790d5dbf6d1	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB017001

KNApSAcK ID

C00005729

Chemspider ID

10188643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

75813

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Myricetin 3-glucoside (HMDB0303631)

MOL for HMDB0303631 (Myricetin 3-glucoside)

3D MOL for HMDB0303631 (Myricetin 3-glucoside)

3D SDF for HMDB0303631 (Myricetin 3-glucoside)

3D-SDF for HMDB0303631 (Myricetin 3-glucoside)

PDB for HMDB0303631 (Myricetin 3-glucoside)

3D PDB for HMDB0303631 (Myricetin 3-glucoside)

SMILES for HMDB0303631 (Myricetin 3-glucoside)

INCHI for HMDB0303631 (Myricetin 3-glucoside)

Structure for HMDB0303631 (Myricetin 3-glucoside)

3D Structure for HMDB0303631 (Myricetin 3-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra