MiMeDB: Showing metabocard for Myricetin 3-O-glucoside (MMDBc0033689)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:59:04 UTC

Update Date

2022-08-31 22:37:46 UTC

Metabolite ID

MMDBc0033689

Metabolite Identification

Common Name

Myricetin 3-O-glucoside

Description

Myricetin 3-glucoside is the 3-glucoside of the flavonol myricetin, a type of polyphenol. Polyphenol are secondary plant metabolites and components of grapes, wines and beers. They contribute to the sensory characteristics of wine. Yeast can influence the polyphenolic wine composition by adsorbing them throught its cell wall during wine making. [Caridi 2004]

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>
MMDBc0033689

> <DATABASE_NAME>
MIME

> <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

Synonyms

Not Available

Molecular Formula

C₂₁H₂₀O₁₃

Average Mass

480.3757

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.31 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_85) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-0109600000-53ccb46525c72e380175	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0109100000-4de2686c4f511b177e6d	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2927000000-5272046eca620550e34e	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-1306900000-1c4e69acf7ab411aaf2d	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1429200000-52abbd45f20f41ec13de	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0670-6954000000-e890b34f0058d0b985ee	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009200000-3912be94ff194b41c8e3	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0160-0009900000-6c30136a0de4443fdcf3	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-f926ef52b5f0c4a4b877	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-4d9e59ad5d13f1e3906f	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0005900000-73f940500cbe49698d72	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0019100000-2601b7dfc790d5dbf6d1	2021-10-21	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit juice	Ribes nigrum	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Tea		FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0303631

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

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Myricetin 3-O-glucoside (MMDBc0033689)

MOL for #<Metabolite:0x00007fecf440e6e0>

3D MOL for #<Metabolite:0x00007fecf440e6e0>

3D SDF for #<Metabolite:0x00007fecf440e6e0>

3D-SDF for #<Metabolite:0x00007fecf440e6e0>

PDB for #<Metabolite:0x00007fecf440e6e0>

3D PDB for #<Metabolite:0x00007fecf440e6e0>

SMILES for #<Metabolite:0x00007fecf440e6e0>

INCHI for #<Metabolite:0x00007fecf440e6e0>

Structure for #<Metabolite:0x00007fecf440e6e0>

3D Structure for #<Metabolite:0x00007fecf440e6e0>