MiMeDB: Showing metabocard for Quercitrin (MMDBc0053689)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:31:46 UTC

Update Date

2024-04-30 20:50:09 UTC

Metabolite ID

MMDBc0053689

Metabolite Identification

Common Name

Quercitrin

Description

Quercitrin, also known as quercimelin or quercitronic acid, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. A quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. Quercitrin exists in all living organisms, ranging from bacteria to humans. Quercitrin is found, on average, in the highest concentration within a few different foods, such as lingonberries, american cranberries, and olives and in a lower concentration in common beans, tea, and welsh onions. Quercitrin has also been detected, but not quantified, in several different foods, such as guava, bilberries, common pea, apricots, and spearmints.

Structure

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


  Mrv1652309272007322D          

 32 35  0  0  1  0            999 V2000
   25.8339   -9.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8338  -10.5803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5413  -10.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1216  -10.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5413  -11.8069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2517  -10.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1328  -11.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8622  -12.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2568  -12.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4257  -12.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8416  -13.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1182   -8.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1258   -9.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8263   -8.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8225   -7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5344   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6795   -8.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6795   -9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5269   -6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2425   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602   -8.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2575   -7.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5381   -5.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2483   -9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9582   -6.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025   -9.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025  -10.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3950   -8.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2483   -8.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5338   -8.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602   -9.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602  -10.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  6  0  0  0
  8 11  1  1  0  0  0
  7  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13  1  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 28 17  1  0  0  0  0
 26 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 31  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 29  1  0  0  0  0
 31 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 29 24  2  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0033751
     RDKit          3D
Quercitrin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.1656    0.3595    2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -0.2297    1.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5434    0.6614    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -0.0609   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5587   -0.4936    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.1908    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.1235    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.2829   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.3176   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -3.3525   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -3.3527   -2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -4.3717   -3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -2.3182   -2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -2.2884   -3.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.3153   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    0.6209    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    1.6580    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    2.3771    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.4883    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    4.2402    2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    3.8559    2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    3.1434    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    3.4932    3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.0369    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.3178    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    1.6206    2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.1174   -1.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5441   -1.0892   -2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.7122   -1.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5507    0.6182   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -0.7170   -0.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9139   -1.9638    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.9718    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    1.0477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.4293    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.1216    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    0.6885   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.3904   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -4.1405   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -5.1548   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -3.0000   -4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.4941   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    2.0524    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    4.9977    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    4.7343    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    4.2797    3.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -2.1525   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.3099   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.3259   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.2249   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.0031   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -2.0569   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  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
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 15  8  1  0
 24 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  4 37  1  6
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
 31 51  1  6
 32 52  1  0
M  END


  Mrv1652309272007322D          

 32 35  0  0  1  0            999 V2000
   25.8339   -9.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8338  -10.5803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5413  -10.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1216  -10.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5413  -11.8069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2517  -10.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1328  -11.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8622  -12.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2568  -12.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4257  -12.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8416  -13.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1182   -8.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1258   -9.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8263   -8.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8225   -7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5344   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6795   -8.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6795   -9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5269   -6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2425   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602   -8.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2575   -7.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5381   -5.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2483   -9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9582   -6.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025   -9.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025  -10.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3950   -8.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2483   -8.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5338   -8.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602   -9.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602  -10.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  6  0  0  0
  8 11  1  1  0  0  0
  7  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13  1  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 28 17  1  0  0  0  0
 26 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 31  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 29  1  0  0  0  0
 31 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 29 24  2  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053689

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

> <INCHI_KEY>
OXGUCUVFOIWWQJ-HQBVPOQASA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.6243234468359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.9020746706666665

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872521648367224

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405738137057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
107.73179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercitrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033751
     RDKit          3D
Quercitrin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.1656    0.3595    2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -0.2297    1.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5434    0.6614    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -0.0609   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5587   -0.4936    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.1908    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.1235    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.2829   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.3176   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -3.3525   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -3.3527   -2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -4.3717   -3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -2.3182   -2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -2.2884   -3.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.3153   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    0.6209    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    1.6580    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    2.3771    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.4883    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    4.2402    2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    3.8559    2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    3.1434    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    3.4932    3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.0369    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.3178    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    1.6206    2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.1174   -1.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5441   -1.0892   -2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.7122   -1.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5507    0.6182   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -0.7170   -0.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9139   -1.9638    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.9718    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    1.0477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.4293    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.1216    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    0.6885   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.3904   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -4.1405   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -5.1548   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -3.0000   -4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.4941   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    2.0524    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    4.9977    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    4.7343    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    4.2797    3.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -2.1525   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.3099   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.3259   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.2249   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.0031   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -2.0569   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  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
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 15  8  1  0
 24 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  4 37  1  6
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
 31 51  1  6
 32 52  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0      48.223 -18.210   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      48.223 -19.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.544 -20.500   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      46.894 -20.527   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      49.544 -22.040   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      50.870 -19.728   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      46.915 -22.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.276 -22.779   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      50.879 -22.806   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      45.595 -22.805   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      48.238 -24.330   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      46.887 -15.883   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.901 -17.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.209 -15.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.202 -13.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.531 -15.862   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.202 -15.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.202 -17.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.517 -12.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      50.853 -15.102   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.859 -15.130   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.881 -13.471   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      49.538 -11.144   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      41.530 -17.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      52.189 -12.670   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      45.551 -18.217   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      45.551 -19.757   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      45.537 -15.109   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      41.530 -15.890   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.196 -15.120   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      42.859 -18.217   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      42.859 -19.757   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2    7                                                       
CONECT    5    3    8    9                                                  
CONECT    6    3                                                            
CONECT    7    4   10    8                                                  
CONECT    8    5   11    7                                                  
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12   13   14   28                                                  
CONECT   13   12   26    1                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14   19                                                       
CONECT   16   14   20                                                       
CONECT   17   28   21   18                                                  
CONECT   18   26   31   17                                                  
CONECT   19   15   22   23                                                  
CONECT   20   16   22                                                       
CONECT   21   17   29                                                       
CONECT   22   19   25   20                                                  
CONECT   23   19                                                            
CONECT   24   31   29                                                       
CONECT   25   22                                                            
CONECT   26   13   18   27                                                  
CONECT   27   26                                                            
CONECT   28   12   17                                                       
CONECT   29   21   24   30                                                  
CONECT   30   29                                                            
CONECT   31   18   24   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0033751
HETATM    1  C1  UNL     1      -4.166   0.360   2.197  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.429  -0.230   1.017  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.543   0.661   0.462  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.566  -0.061  -0.262  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.559  -0.494   0.671  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.645   0.191   0.760  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.773  -0.123   0.119  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.887  -1.283  -0.775  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.997  -2.318  -0.820  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.161  -3.352  -1.741  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.230  -3.353  -2.627  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.395  -4.372  -3.537  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.140  -2.318  -2.597  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.229  -2.288  -3.477  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.955  -1.315  -1.684  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.878   0.621   0.266  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.917   1.658   1.019  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.091   2.377   1.122  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.125   3.488   1.932  1.00  0.00           C  
HETATM   20  O6  UNL     1       5.305   4.240   2.057  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.984   3.856   2.622  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.818   3.143   2.522  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.657   3.493   3.206  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.794   2.037   1.711  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.634   1.318   1.601  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.418   1.621   2.211  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.159  -1.117  -1.099  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.544  -1.089  -2.371  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.609  -0.712  -1.364  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.551   0.618  -1.809  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.372  -0.717  -0.055  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.914  -1.964   0.238  1.00  0.00           O  
HETATM   33  H1  UNL     1      -5.047   0.972   1.861  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.520   1.048   2.774  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.583  -0.429   2.856  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.880  -1.122   1.402  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.070   0.689  -0.911  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.168  -2.390  -0.137  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.435  -4.140  -1.737  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.762  -5.155  -3.606  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.391  -3.000  -4.150  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.676  -0.494  -1.660  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.944   2.052   0.569  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.482   4.998   1.439  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.022   4.734   3.259  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.577   4.280   3.818  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.091  -2.153  -0.744  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.834  -0.310  -2.889  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.063  -1.326  -2.142  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.088   1.225  -1.265  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.233   0.003  -0.119  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.836  -2.057  -0.132  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4
CONECT    4    5   27   37
CONECT    5    6
CONECT    6    7    7   25
CONECT    7    8   16
CONECT    8    9    9   15
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   13
CONECT   12   40
CONECT   13   14   15   15
CONECT   14   41
CONECT   15   42
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19   43
CONECT   19   20   21   21
CONECT   20   44
CONECT   21   22   45
CONECT   22   23   24   24
CONECT   23   46
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   29   47
CONECT   28   48
CONECT   29   30   31   49
CONECT   30   50
CONECT   31   32   51
CONECT   32   52
END

HMDB0033751
     RDKit          3D
Quercitrin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.1656    0.3595    2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -0.2297    1.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5434    0.6614    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -0.0609   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5587   -0.4936    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.1908    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.1235    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.2829   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.3176   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -3.3525   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -3.3527   -2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -4.3717   -3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -2.3182   -2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -2.2884   -3.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.3153   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    0.6209    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    1.6580    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    2.3771    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.4883    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    4.2402    2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    3.8559    2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    3.1434    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    3.4932    3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.0369    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.3178    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    1.6206    2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.1174   -1.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5441   -1.0892   -2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.7122   -1.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5507    0.6182   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -0.7170   -0.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9139   -1.9638    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.9718    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    1.0477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.4293    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.1216    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    0.6885   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.3904   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -4.1405   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -5.1548   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -3.0000   -4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.4941   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    2.0524    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    4.9977    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    4.7343    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    4.2797    3.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -2.1525   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.3099   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.3259   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.2249   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.0031   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -2.0569   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  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
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 15  8  1  0
 24 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  4 37  1  6
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
 31 51  1  6
 32 52  1  0
M  END

Synonyms

Value	Source
3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside	ChEBI
3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	ChEBI
Luteolin 6-deoxy-alpha-L-mannopyranoside	ChEBI
Quercetin 3-L-rhamnoside	ChEBI
Quercetin 3-O-alpha-L-rhamnopyranoside	ChEBI
Quercetin 3-O-rhamnoside	ChEBI
Quercetin-3-L-rhamnoside	ChEBI
Quercimelin	ChEBI
Quercitronic acid	ChEBI
Quercitroside	ChEBI
3-((6-Deoxy-a-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
3-((6-Deoxy-α-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
Luteolin 6-deoxy-a-L-mannopyranoside	Generator
Luteolin 6-deoxy-α-L-mannopyranoside	Generator
Quercetin 3-O-a-L-rhamnopyranoside	Generator
Quercetin 3-O-α-L-rhamnopyranoside	Generator
Quercitronate	Generator
3-O-a-L-Rhamnopyranosyloxy-3',4',5,7-tetrahydroxyflavone	HMDB
Flavone, 3,3',4',5, 7-pentahydroxy-, 3-rhamnoside	HMDB
Quercetin 3-O-alpha-L-rhamnoside	HMDB
Quercetin 3-O-alpha-rhamnopyranoside	HMDB
Quercetin 3-O-L-rhamnoside	HMDB
Quercetin 3-O-rhamnopyranoside	HMDB
Quercetin 3-rhamnoside	HMDB
Quercetin, 3-(6-deoxy-alpha-L-mannopyranoside)	HMDB
Quercetrin	HMDB
3,3',4',5,7-Pentahydroxyflavone 3-alpha-L-rhamnoside	PhytoBank
3,3',4',5,7-Pentahydroxyflavone 3-α-L-rhamnoside	PhytoBank
3,3’,4’,5,7-Pentahydroxyflavone 3-α-L-rhamnoside	PhytoBank
3-O-alpha-L-Rhamnopyranosylquercetin	PhytoBank
3-O-α-L-Rhamnopyranosylquercetin	PhytoBank
5,7,3',4'-Tetrahydroxyflavone 3-O-alpha-L-rhamnoside	PhytoBank
5,7,3',4'-Tetrahydroxyflavone 3-O-α-L-rhamnoside	PhytoBank
5,7,3’,4’-Tetrahydroxyflavone 3-O-α-L-rhamnoside	PhytoBank
Quercetin 3-O-α-L-rhamnoside	PhytoBank
Quercetin 3-O-α-rhamnopyranoside	PhytoBank
Quercetin 3-O-alpha-rhamnoside	PhytoBank
Quercetin 3-O-α-rhamnoside	PhytoBank
Quercetin 3-alpha-L-rhamnoside	PhytoBank
Quercetin 3-α-L-rhamnoside	PhytoBank
Quercetin 3-alpha-rhamnoside	PhytoBank
Quercetin 3-α-rhamnoside	PhytoBank
Quercetin rhamnoside	PhytoBank

Molecular Formula

C₂₁H₂₀O₁₁

Average Mass

448.3769

Monoisotopic Mass

448.100561482

IUPAC Name

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

Traditional Name

quercitrin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

InChI Key

OXGUCUVFOIWWQJ-HQBVPOQASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:17558 )
tetrahydroxyflavone (CHEBI:17558 )
quercetin O-glycoside (CHEBI:17558 )
alpha-L-rhamnoside (CHEBI:17558 )
flavonols (C01750 )
Flavones and Flavonols (C01750 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.79 g/L	ALOGPS
logP	1.31	ALOGPS
logP	0.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.73 m³·mol⁻¹	ChemAxon
Polarizability	42.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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 (Non-derivatized) - 70eV, Positive	splash10-053i-9202300000-146a66676d12880b9ed4	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-9400018000-24e23b819c75a29c2092	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0002-0024900000-74f4c7623d724538edfb	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0002-0000900010-b2ace14e72798df2daf5	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0uk9-0095000000-fb1f4c76b153f376d777	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-00dl-0090000000-2e3d10965c5254c3204a	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 60V, Negative	splash10-006x-0090000000-b62d4ed30c4c4ccf8467	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0002-0024900000-74f4c7623d724538edfb	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0002-0000900010-b2ace14e72798df2daf5	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0uk9-0095000000-fb1f4c76b153f376d777	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-00dl-0090000000-2e3d10965c5254c3204a	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 60V, Negative	splash10-006x-0090000000-b62d4ed30c4c4ccf8467	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-0udi-0009000000-9f1780d23364ab1dcc1e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-0udi-0149000000-45b606d3c459e3e5167a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0002-0000900000-ed00185d5091572af122	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0002-0002900000-87bfc2cd6f8980f4e934	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0009100000-8f8d7d2446ccce2143a7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0029000000-88da6052a81a4903cd5e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0uk9-0194000000-078c0ba7b8b4b783e295	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udj-0169600000-924cb5834844dab2b7f5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0002-0004900020-af3f3639e76a788d97ef	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udj-0139800000-b3b8dcc87a1482066b12	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0369100000-b2127ae8055c88aadd58	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-2971000000-1bb8632d2e907de8f3b8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-2207900000-85e3b3c257983c10f8c9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2339200000-ac76f186c3fd097358eb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-5973000000-9e90e5ae59f46fe50f5b	2016-08-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)		2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, DMSO-d6, experimental)		2015-03-12	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0033751

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Quercitrin

METLIN ID

Not Available

PubChem Compound

5280459

PDB ID

Not Available

ChEBI ID

17558

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Quercitrin (MMDBc0053689)

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Structure for #<Metabolite:0x0000555bb340e020>

3D Structure for #<Metabolite:0x0000555bb340e020>