NP-MRD: Showing NP-Card for Quercetin-3'-glucuronide (NP0092285)

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Record Information

Version

2.0

Created at

2022-05-11 19:02:27 UTC

Updated at

2022-05-11 19:02:27 UTC

NP-MRD ID

NP0092285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin-3'-glucuronide

Description

Quercetin-3'-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Quercetin-3'-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303102016542D          

 34 37  0  0  0  0            999 V2000
   -1.9075    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -3.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.1567   -2.4506    1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -1.4929    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -0.2962    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -0.3768   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594   -1.5825   -0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    0.8238   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    2.0102   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    3.1791   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    2.0836    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.9237    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    0.8661    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.1795    1.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3494    0.2379    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.8166   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    1.2046   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    1.0108   -1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.3766   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.4237   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    0.2719   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -0.2867    0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8050    0.5825    1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    0.8017    0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1748    0.4296    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -0.0222    2.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    0.5696    0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    0.2299   -0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2656    0.2855   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.1966   -0.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5803   -2.0794   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -1.5583    0.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2307   -2.2206    1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.0399    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -1.5042    0.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4595   -2.5018    1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251   -2.4995   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    0.7555   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    4.0965   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    3.0127    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -0.2613    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.9582   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.6574   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.7990   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.6034    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    1.9241    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    0.1085    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.9153   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    1.2155   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -1.2988   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015   -1.6753   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -2.2281   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -2.7845    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -0.4140    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.7771   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -3.3200    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 30  1  0
 30 31  1  0
 30 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 32  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 33  1  0
 33 34  1  0
 20 21  1  0
 21 22  1  0
 22 26  1  0
 26 27  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 26 28  1  0
 32 18  1  0
 33 12  1  0
  3 10  1  0
 29 49  1  0
 28 48  1  6
 30 50  1  6
 31 51  1  0
 20 43  1  1
 17 42  1  0
 15 41  1  0
 14 40  1  0
 32 52  1  0
 12 39  1  1
  9 38  1  0
  8 37  1  0
  6 36  1  0
  5 35  1  0
 33 53  1  6
 34 54  1  0
 22 44  1  6
 26 46  1  6
 27 47  1  0
 25 45  1  0
M  END


  Mrv1652303102016542D          

 34 37  0  0  0  0            999 V2000
   -1.9075    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -3.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0092285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O

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

> <INCHI_KEY>
HXJMVCQRRSNMPB-UHFFFAOYSA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.078171970380964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.13140928733333332

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7536442367352105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005960814416951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998669963251

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
106.62069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -3.561   2.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.894   2.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.894   4.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.561   5.181   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.227   4.411   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.227   2.871   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.893   2.101   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.893   5.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.440   4.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.440   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.108  -0.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.774   0.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.774   2.101   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.108   2.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.441   2.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.441   0.561   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.775  -0.209   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.893   6.721   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.561   6.721   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.228   2.101   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.774   5.181   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.108  -1.749   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.774  -2.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.774  -4.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.440  -4.829   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.440  -1.749   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.893  -2.519   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.893  -4.059   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.440  -6.369   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.227  -4.829   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.227  -1.749   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.108  -4.829   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.561  -2.519   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.227  -0.209   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10   21                                                  
CONECT   10    7    9   13                                                  
CONECT   11   12   16   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   10                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18    8                                                            
CONECT   19    4                                                            
CONECT   20    2                                                            
CONECT   21    9                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   28   29                                                  
CONECT   26   23   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   25   30                                                  
CONECT   29   25                                                            
CONECT   30   28                                                            
CONECT   31   27   33   34                                                  
CONECT   32   24                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
Quercetin-3'-O-glucuronide	HMDB
3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₀O₁₃

Average Mass

480.3757 Da

Monoisotopic Mass

480.09039 Da

IUPAC Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O

InChI Identifier

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

InChI Key

HXJMVCQRRSNMPB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-3p-o-glucuronide
Hydroxyflavonoid
Flavanone
Flavanonol
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
Chromone
O-glycosyl compound
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monosaccharide
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.38	ALOGPS
logP	-0.13	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.62 m³·mol⁻¹	ChemAxon
Polarizability	44.08 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

HMDB0029213

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB031402

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750813

PDB ID

Not Available

ChEBI ID

131700

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin-3'-glucuronide (NP0092285)

MOL for NP0092285 (Quercetin-3'-glucuronide)

3D MOL for NP0092285 (Quercetin-3'-glucuronide)

3D SDF for NP0092285 (Quercetin-3'-glucuronide)

3D-SDF for NP0092285 (Quercetin-3'-glucuronide)

PDB for NP0092285 (Quercetin-3'-glucuronide)

3D PDB for NP0092285 (Quercetin-3'-glucuronide)

SMILES for NP0092285 (Quercetin-3'-glucuronide)

INCHI for NP0092285 (Quercetin-3'-glucuronide)

Structure for NP0092285 (Quercetin-3'-glucuronide)

3D Structure for NP0092285 (Quercetin-3'-glucuronide)