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Showing NP-Card for Quercitrin (NP0001091)

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Record Information
Version1.0
Created at2012-09-11 18:30:43 UTC
Updated at2021-08-19 23:58:46 UTC
NP-MRD IDNP0001091
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuercitrin
DescriptionQuercitrin, 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001091 (Quercitrin)


  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
Download

3D MOL for NP0001091 (Quercitrin)

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
Download

3D SDF for NP0001091 (Quercitrin)


  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>
NP0001091

> <DATABASE_NAME>
NP-MRD

> <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

$$$$
Download

3D-SDF for NP0001091 (Quercitrin)

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
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PDB for NP0001091 (Quercitrin)

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
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3D PDB for NP0001091 (Quercitrin)

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
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SMILES for NP0001091 (Quercitrin)

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
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INCHI for NP0001091 (Quercitrin)

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
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View in JSmol
Synonyms
ValueSource
3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnosideChEBI
3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-oneChEBI
Luteolin 6-deoxy-alpha-L-mannopyranosideChEBI
Quercetin 3-L-rhamnosideChEBI
Quercetin 3-O-alpha-L-rhamnopyranosideChEBI
Quercetin 3-O-rhamnosideChEBI
Quercetin-3-L-rhamnosideChEBI
QuercimelinChEBI
Quercitronic acidChEBI
QuercitrosideChEBI
3-((6-Deoxy-a-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-oneGenerator
3-((6-Deoxy-α-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-oneGenerator
Luteolin 6-deoxy-a-L-mannopyranosideGenerator
Luteolin 6-deoxy-α-L-mannopyranosideGenerator
Quercetin 3-O-a-L-rhamnopyranosideGenerator
Quercetin 3-O-α-L-rhamnopyranosideGenerator
QuercitronateGenerator
3-O-a-L-Rhamnopyranosyloxy-3',4',5,7-tetrahydroxyflavoneHMDB
Flavone, 3,3',4',5, 7-pentahydroxy-, 3-rhamnosideHMDB
Quercetin 3-O-alpha-L-rhamnosideHMDB
Quercetin 3-O-alpha-rhamnopyranosideHMDB
Quercetin 3-O-L-rhamnosideHMDB
Quercetin 3-O-rhamnopyranosideHMDB
Quercetin 3-rhamnosideHMDB
Quercetin, 3-(6-deoxy-alpha-L-mannopyranoside)HMDB
QuercetrinHMDB
3,3',4',5,7-Pentahydroxyflavone 3-alpha-L-rhamnosideHMDB
3,3',4',5,7-Pentahydroxyflavone 3-α-L-rhamnosideHMDB
3,3’,4’,5,7-pentahydroxyflavone 3-α-L-rhamnosideHMDB
3-O-alpha-L-RhamnopyranosylquercetinHMDB
3-O-Α-L-rhamnopyranosylquercetinHMDB
5,7,3',4'-Tetrahydroxyflavone 3-O-alpha-L-rhamnosideHMDB
5,7,3',4'-Tetrahydroxyflavone 3-O-α-L-rhamnosideHMDB
5,7,3’,4’-tetrahydroxyflavone 3-O-α-L-rhamnosideHMDB
Quercetin 3-O-α-L-rhamnosideHMDB
Quercetin 3-O-α-rhamnopyranosideHMDB
Quercetin 3-O-alpha-rhamnosideHMDB
Quercetin 3-O-α-rhamnosideHMDB
Quercetin 3-alpha-L-rhamnosideHMDB
Quercetin 3-α-L-rhamnosideHMDB
Quercetin 3-alpha-rhamnosideHMDB
Quercetin 3-α-rhamnosideHMDB
Quercetin rhamnosideHMDB
Chemical FormulaC21H20O11
Average Mass448.3769 Da
Monoisotopic Mass448.10056 Da
IUPAC Name2-(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 Namequercitrin
CAS Registry Number522-12-3
SMILES
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=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 KeyOXGUCUVFOIWWQJ-HQBVPOQASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abelmoschus manihotKNApSAcK Database
Abies amabilisKNApSAcK Database
Abies nephrolepisLOTUS Database
Abies pindrowLOTUS Database
Acacia cavenKNApSAcK Database
Acacia niloticaKNApSAcK Database
Acacia polyacanthaLOTUS Database
Acacia praecoxKNApSAcK Database
Acanthopanax divaricatusLOTUS Database
Acanthopanax senticosusKNApSAcK Database
Acanthophora spicifera-
Acanthus ilicifoliusKNApSAcK Database
Acer barbinerveLOTUS Database
Acer glabrumLOTUS Database
Acer pictumLOTUS Database
Acer pictum subsp. MonoLOTUS Database
Acer truncatumLOTUS Database
Aceraceae nikoense-
Actinidia chinensisFooDB
Adina racemosaKNApSAcK Database
Aechmea glomerataKNApSAcK Database
Aganosma caryophyllata-
Agaricus bisporusFooDB
AgaveFooDB
Agrimonia eupatoriaLOTUS Database
Agrimonia pilosaLOTUS Database
Agrimonia pilosa var.japonicaKNApSAcK Database
Albizia julibrissinPlant
Alchemilla tianschanicaLOTUS Database
Alchornea glandulosaLOTUS Database
Alhagi persarumLOTUS Database
Alkanna orientalisKNApSAcK Database
Allium ampeloprasumFooDB
Allium ascalonicumPlant
Allium cepaKNApSAcK Database
Allium cepa L.FooDB
Allium fistulosumFooDB
Allium obliquumPlant
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Alnus japonicaKNApSAcK Database
Aloysia triphyllaFooDB
Alpinia officinarumKNApSAcK Database
Alstroemeria pulchraLOTUS Database
AmaranthusFooDB
Amelanchier alnifoliaFooDB
Ammothamnus lehmanni Bge.KNApSAcK Database
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anethum graveolensFooDB
Angelica keiskeiFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anthemis altissimaKNApSAcK Database
Anthriscus cerefoliumFooDB
Antitoxicum scanden-
Apis mellifera ligusticaKNApSAcK Database
Apium graveolensKNApSAcK Database
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Apocynum lancifoliumKNApSAcK Database
Apocynum venetumKNApSAcK Database
Arabidopsis thalianaLOTUS Database
Arachis hypogaeaFooDB
Aralia elataLOTUS Database
Aralia leschenaultiiLOTUS Database
Arctium lappaFooDB
Arctostaphylos uva-ursiLOTUS Database
Ardisia colorataKNApSAcK Database
Ardisia japonicaKNApSAcK Database
Argania spinosaLOTUS Database
Argemone mexicanaLOTUS Database
Armoracia rusticanaFooDB
Artemisia annuaKNApSAcK Database
Artemisia capillarisKNApSAcK Database
Artemisia dracunculusFooDB
Artemisia igniariaLOTUS Database
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Arum maculatumLOTUS Database
Asanthus thyrsifloraKNApSAcK Database
Asanthus thyrsiflorusLOTUS Database
Ascarina lucidaKNApSAcK Database
Asparagus officinalisFooDB
Aster tataricusKNApSAcK Database
Astilbe rubraLOTUS Database
Astragalus bornmuellerianusLOTUS Database
Astragalus brachycarpusKNApSAcK Database
Astragalus goktschaicusLOTUS Database
Astragalus membranaceusKNApSAcK Database
Astrantia majorKNApSAcK Database
Attalea speciosaFooDB
Aureolaria virginicaLOTUS Database
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Azadirachta indicaLOTUS Database
Baeckea frutescensLOTUS Database
Barbacenia conicostigmaKNApSAcK Database
Basella albaFooDB
Bauhinia multinerviaLOTUS Database
Bauhinia vahlii L.KNApSAcK Database
Befaria glutinosa-
Begonia fagifoliaLOTUS Database
Beilschmiedia miersiiKNApSAcK Database
Benincasa hispidaFooDB
Berberis vulgarisLOTUS Database
Berchemia racemosaLOTUS Database
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Betula pendulaLOTUS Database
Betula pubescensLOTUS Database
Betula x obscuraLOTUS Database
Bicuiba oleiferaLOTUS Database
Bidens bipinnataLOTUS Database
Bidens tripartitaKNApSAcK Database
Bischofia javanicaLOTUS Database
Borago officinalisFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brickelliastrum fendleriLOTUS Database
Bridelia ferrugineaLOTUS Database
Brosimum alicastrumFooDB
Bupleurum rotundifoliumPlant
Bupleurum rotundifolium L.KNApSAcK Database
Byrsonima crassifoliaFooDB
Caesalpinia decapetalaKNApSAcK Database
Caesalpinia pulcherrimaKNApSAcK Database
Cajanus cajanFooDB
Calligonum leucocladumKNApSAcK Database
Callitris columellarisLOTUS Database
Callitris glaucaKNApSAcK Database
Callitris glaucophyllaLOTUS Database
Calophyllum inophyllumLOTUS Database
Calycopteris floribundaKNApSAcK Database
Camellia crassicolumnaLOTUS Database
Camellia oleiferaLOTUS Database
Camellia reticulataLOTUS Database
Camellia sinensisLOTUS Database
Camptotheca acuminataKNApSAcK Database
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capsicum annuumKNApSAcK Database
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Caragana spinosaLOTUS Database
Carica papaya L.FooDB
Carissa macrocarpaFooDB
Carthamus lanatusLOTUS Database
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
Casearia ilicifoliaKNApSAcK Database
Cassia grandisPlant
Cassia javanicaLOTUS Database
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Casuarina cunninghamianaLOTUS Database
Casuarina cunninghamiana Miq.KNApSAcK Database
Casuarina equisetifolia L.KNApSAcK Database
Casuarina junghanianaKNApSAcK Database
Casuarina rigidaKNApSAcK Database
Catharanthus tinctoriusKNApSAcK Database
Cedrus atlanticaLOTUS Database
Cedrus atlantica Manetii cv.glaucaKNApSAcK Database
Centaurea collina L.KNApSAcK Database
Centaurea horridaLOTUS Database
Centaurea solstitialisKNApSAcK Database
Cephalotaxus harringtoniaLOTUS Database
Cephalotus follicularisLOTUS Database
Ceratonia siliquaFooDB
Ceratostigma willmottianumKNApSAcK Database
Cercis chinensisLOTUS Database
Chaenomeles sinensisLOTUS Database
Chamaebatia foliolosaLOTUS Database
Chamaecyparis formosensisKNApSAcK Database
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Cheniella glaucaLOTUS Database
Chenopodiastrum muralePlant
Chenopodium albumFooDB
Chenopodium muraleKNApSAcK Database
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Chrysanthemum morifoliumLOTUS Database
Chrysophyllum cainitoLOTUS Database
Chrysothamnus nauseosusKNApSAcK Database
Chrysothamnus viscidiflorusKNApSAcK Database
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum philippinenseLOTUS Database
Cinnamomum tamalaLOTUS Database
Cinnamomum verumFooDB
CirsiumFooDB
Cistus laurifoliusLOTUS Database
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus latifoliaFooDB
Citrus limonFooDB
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cleistopholis glaucaKNApSAcK Database
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colocasia esculentaFooDB
Consolida oliverianaKNApSAcK Database
Conyza bliniiKNApSAcK Database
Conyza bonariensisLOTUS Database
Coptis japonicaLOTUS Database
Corchorus olitoriusFooDB
Coriandrum sativum L.FooDB
Coriaria ruscifoliaLOTUS Database
Cornus controversaLOTUS Database
Cornus masLOTUS Database
CorylusFooDB
Corylus avellanaFooDB
Cosmos sulphureusLOTUS Database
Cota altissimaLOTUS Database
Cotoneaster multiflorusLOTUS Database
Crataegus sanguineaLOTUS Database
Crateva religiosaFooDB
Cratoxylum cochinchinenseLOTUS Database
Cratoxylum formosum ssp.pruniflorumKNApSAcK Database
Crocus sativusFooDB
Cryptocarya albaLOTUS Database
Cryptocarya moschataLOTUS Database
Cryptomeria japonicaLOTUS Database
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Cupaniopsis macropetalaLOTUS Database
Cupressus sempervirensKNApSAcK Database
Curcuma longaFooDB
Cuscuta australisKNApSAcK Database
Cuscuta chinensisKNApSAcK Database
Cuscuta japonicaKNApSAcK Database
Cuscuta lupuliformisKNApSAcK Database
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynanchum vincetoxicumLOTUS Database
Cynara cardunculusFooDB
Cynara scolymusFooDB
Dacrycarpus dacrydioidesLOTUS Database
Daniellia oliveriLOTUS Database
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Davidsonia pruriensKNApSAcK Database
Dendrophthoe falcataLOTUS Database
Desmanthus illinoensisLOTUS Database
Desmos cochinchinensisLOTUS Database
Dicranopteris linearisLOTUS Database
Dicranopteris pedataLOTUS Database
Dicranopteris spp.KNApSAcK Database
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Diploknema butyraceaKNApSAcK Database
Diplusodon speciosusLOTUS Database
Drimys granadensisLOTUS Database
Durio zibethinusFooDB
Dysosma veitchiiKNApSAcK Database
Dysphania ambrosioidesFooDB
Echinop ritro-
Echinops ritroLOTUS Database
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Eleutherococcus brachypusLOTUS Database
Eleutherococcus senticosusPlant
Eleutherococcus trifoliatusLOTUS Database
Embelia schimperiLOTUS Database
Empetrum nigrumFooDB
Ephedra alataKNApSAcK Database
Epilobium dodonaeiLOTUS Database
Epilobium hirsutumLOTUS Database
Epimedium hunanenseLOTUS Database
Epimedium sagittatumKNApSAcK Database
Epimedium wushanenseLOTUS Database
Equisetum arvenseLOTUS Database
Equisetum hiemaleKNApSAcK Database
Eragrostis tefFooDB
Erica arboreaLOTUS Database
Erigeron annuusLOTUS Database
Erigeron canadensisLOTUS Database
Eriobotrya japonicaFooDB
Erodium stephanianumKNApSAcK Database
Eruca vesicaria subsp. SativaFooDB
Eryngium campestreLOTUS Database
Erysimum carniolicumKNApSAcK Database
Erythroxylum daphnitesLOTUS Database
Erythroxylum laurifoliumLOTUS Database
Erythroxylum myrsinitesLOTUS Database
Erythroxylum rufumLOTUS Database
Erythroxylum subsessilePlant
Eschenbachia bliniiPlant
Eschscholzia californicaLOTUS Database
Esenbeckia grandifloraLOTUS Database
Eucalyptus cypellocarpaKNApSAcK Database
Eucalyptus globulusKNApSAcK Database
Eucalyptus maideniKNApSAcK Database
Eucalyptus ovataLOTUS Database
Eucalyptus viminalisLOTUS Database
Euclea crispaLOTUS Database
Eucommia ulmoidesKNApSAcK Database
Eugenia edulisKNApSAcK Database
Eugenia hyemalisLOTUS Database
Eugenia jambolanaKNApSAcK Database
Eugenia javanicaFooDB
Eugenia selloiLOTUS Database
Eugenia unifloraFooDB
Eupatorium lindleyanumKNApSAcK Database
Eupatorium microphyllumKNApSAcK Database
Euphorbia ferganensisLOTUS Database
Euphorbia franchetiiLOTUS Database
Euphorbia geniculataKNApSAcK Database
Euphorbia hirtaLOTUS Database
Euphorbia humifusaKNApSAcK Database
Euphorbia lunulataKNApSAcK Database
Euphorbia maculataLOTUS Database
Euphorbia petiolataLOTUS Database
Euphorbia prostrataKNApSAcK Database
Euphorbia retusaLOTUS Database
Euphorbia soongaricaLOTUS Database
Euphorbia tirucalliLOTUS Database
Euphorbia tithymaloidesPlant
Eutrema japonicumFooDB
Excoecaria agallochaLOTUS Database
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Ficus caricaFooDB
Firmiana simplexLOTUS Database
Flammulina velutipesFooDB
Flemingia fagineaLOTUS Database
Flemingia strictaKNApSAcK Database
Flueggea microcarpa-
Foeniculum vulgareFooDB
Forsythia intermediaLOTUS Database
Fragaria x ananassaFooDB
Fraxinus insularisLOTUS Database
Fuchsia excorticataLOTUS Database
Fuchsia fulgensLOTUS Database
Fumaria capreolataPlant
Fumaria officinalisPlant
Fumaria schleicheriPlant
Fumaria vaillantiiPlant
Garcinia bancanaLOTUS Database
Garcinia mangostanaFooDB
Gaylussacia baccataFooDB
Gentiana arisanensisKNApSAcK Database
Geranium carolinianumLOTUS Database
Geranium macrorrhizum L.KNApSAcK Database
Geranium robertianumLOTUS Database
Ginkgo bilobaKNApSAcK Database
Glehnia littoralisKNApSAcK Database
Glycine maxFooDB
Glycyrrhiza glabraLOTUS Database
Gnaphalium affineKNApSAcK Database
GossypiumFooDB
Gossypium hirsutumLOTUS Database
Grifola frondosaFooDB
Guiera senegalensisLOTUS Database
Gutierrezia wrightiiKNApSAcK Database
Gynostemma cardiospermumKNApSAcK Database
Haematoxylum campechianumLOTUS Database
Haplopappus foliosusKNApSAcK Database
Havardia albicansLOTUS Database
Hedysarum alpinumFooDB
Hedysarum caucasicumKNApSAcK Database
Hedysarum hedysaroidesLOTUS Database
Hedysarum inundatumLOTUS Database
Hedysarum sericeumKNApSAcK Database
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hexasepalum teresLOTUS Database
Hibiscus rosa-sinensisKNApSAcK Database
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesKNApSAcK Database
Hordeum vulgareFooDB
Houttuynia cordataKNApSAcK Database
Humulus lupulusKNApSAcK Database
Hydrophyllum virginianumLOTUS Database
Hypericum androsaemumLOTUS Database
Hypericum ascyronKNApSAcK Database
Hypericum attenuatumLOTUS Database
Hypericum aucheriLOTUS Database
Hypericum barbatum Jacq.KNApSAcK Database
Hypericum beaniiLOTUS Database
Hypericum brasilienseLOTUS Database
Hypericum connatumLOTUS Database
Hypericum elegansLOTUS Database
Hypericum erectumLOTUS Database
Hypericum henryiLOTUS Database
Hypericum hirsutumLOTUS Database
Hypericum hirsutum L.KNApSAcK Database
Hypericum japonicumKNApSAcK Database
Hypericum lancasteriKNApSAcK Database
Hypericum laricifoliumKNApSAcK Database
Hypericum maculatumLOTUS Database
Hypericum maculatum CrantzKNApSAcK Database
Hypericum monogynumLOTUS Database
Hypericum montbretiiLOTUS Database
Hypericum patulumKNApSAcK Database
Hypericum perforatumKNApSAcK Database
Hypericum punctatumLOTUS Database
Hypericum richeriLOTUS Database
Hypericum rumeliacum BOISS.KNApSAcK Database
Hypericum sampsoniiKNApSAcK Database
Hypericum scabrumKNApSAcK Database
Hypericum sikokumontanumLOTUS Database
Hypericum subsessileKNApSAcK Database
Hypericum tetrapterum FriesKNApSAcK Database
Hypericum thasiumKNApSAcK Database
Hypericum triquetrifoliumLOTUS Database
Hypericum venustumLOTUS Database
Hypericum wightianumKNApSAcK Database
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Incarvillea delavayiLOTUS Database
Inula britannicaKNApSAcK Database
Inula britannica var.chinensisKNApSAcK Database
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
Iryanthera sagotianaLOTUS Database
Isodon rubescensLOTUS Database
Isodon rubescens var.lushiensisKNApSAcK Database
Ixora coccineaLOTUS Database
Jasminum sambacLOTUS Database
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans mandshuricaLOTUS Database
Juglans nigra L.FooDB
Juglans regiaFooDB
Juniperus communisLOTUS Database
Juniperus communis var.depressaKNApSAcK Database
Juniperus drupaceaLOTUS Database
Juniperus macropodaKNApSAcK Database
Juniperus phoeniceaLOTUS Database
Kalanchoe laciniataLOTUS Database
Kalanchoe pinnataPlant
Kalopanax septemlobusKNApSAcK Database
Koelreuteria paniculataLOTUS Database
Koenigia coriariaLOTUS Database
Koenigia divaricataLOTUS Database
Kunzea ambiguaLOTUS Database
Lablab purpureusFooDB
Lactuca indicaKNApSAcK Database
Lactuca sativaFooDB
Lagarostrobos colensoiLOTUS Database
Lagenaria sicerariaFooDB
Laserpitium latifoliumLOTUS Database
Lathyrus pratensisLOTUS Database
Lathyrus sativusFooDB
Laurus nobilisKNApSAcK Database
Laurus nobilis L.FooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Leonurus cardiacaLOTUS Database
Lepidium sativumFooDB
Leptobalanus apetalusLOTUS Database
Lespedeza virgataKNApSAcK Database
Leucaena glaucaLOTUS Database
Levisticum officinaleFooDB
Libocedrus plumosaLOTUS Database
Licania pyrifoliaLOTUS Database
Limonium aureumLOTUS Database
Limonium sinenseLOTUS Database
Lindera glaucaLOTUS Database
Lindera obtusilobaKNApSAcK Database
Linum usitatissimumFooDB
Lippia origanoidesLOTUS Database
Lippia sidoidesKNApSAcK Database
Litchi chinensisFooDB
Loranthus kaoiLOTUS Database
Loranthus parasiticusKNApSAcK Database
Lotus corniculatusKNApSAcK Database
Lotus hirsutusLOTUS Database
Lotus japonicusKNApSAcK Database
Lotus ucrainicusLOTUS Database
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
Lycopus europaeusLOTUS Database
Lysimachia christinaeKNApSAcK Database
Lysimachia thyrsifloraLOTUS Database
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Macfadyena unguis-catiLOTUS Database
Machilus thunbergiiKNApSAcK Database
Maesa lanceolataLOTUS Database
Maieta guianensisLOTUS Database
Mallotus metcalfianusKNApSAcK Database
Malpighia emarginataFooDB
MalusFooDB
Malus domesticaLOTUS Database
Malus pumilaFooDB
Malus sylvestrisLOTUS Database
Mammea americanaFooDB
Mangifera indicaFooDB
Mangifera persiciformisKNApSAcK Database
Manihot esculentaFooDB
Manilkara zapotaFooDB
Manilkara zapota cv.TikalKNApSAcK Database
Maranta arundinaceaFooDB
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago sativaFooDB
Melaleuca ericifoliaLOTUS Database
Melaleuca quinquenerviaLOTUS Database
Melastoma malabathricumLOTUS Database
Melastoma septemnerviumLOTUS Database
Melissa officinalis L.FooDB
MenthaFooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Mespilus germanicaFooDB
Metasequoia glyptostroboidesLOTUS Database
Metroxylon saguFooDB
Miconia cabucuLOTUS Database
Millettia zechianaKNApSAcK Database
Mimosa pudicaLOTUS Database
Mimusops littoralisKNApSAcK Database
Mitragyna speciosaPlant
Momordica charantiaFooDB
MorchellaceaeFooDB
Morella rubraFooDB
Morinda citrifoliaKNApSAcK Database
Morinda morindoidesLOTUS Database
Moringa oleiferaFooDB
MorusFooDB
Morus albaKNApSAcK Database
Morus australisKNApSAcK Database
Morus nigraFooDB
Musa acuminataFooDB
Musa x paradisiacaFooDB
Myrcia multifloraLOTUS Database
Myrcia neoglabraLOTUS Database
Myrciaria caulifloraKNApSAcK Database
MyricaFooDB
Myriophyllum aquaticumLOTUS Database
Myristica fragransFooDB
Myrsine africanaLOTUS Database
Myrsine seguiniiLOTUS Database
Myrtus communisLOTUS Database
NelumboFooDB
Nelumbo nuciferaFooDB
Neolitsea konishiiKNApSAcK Database
Neolitsea parvigemmaKNApSAcK Database
Neolitsea sericeaLOTUS Database
Nephelium lappaceumFooDB
Norantea guianensisLOTUS Database
Nuphar luteaFooDB
Nymphaea caeruleaKNApSAcK Database
Nymphaea elegansLOTUS Database
Nymphaea guineensisLOTUS Database
Nymphaea odorataLOTUS Database
Ochradenus baccatusKNApSAcK Database
Ocimum basilicumFooDB
Ocotea vellozianaLOTUS Database
Oenothera affinisLOTUS Database
Oenothera biennisFooDB
Oenothera glaucifoliaLOTUS Database
Oenothera glaziovianaLOTUS Database
Oenothera havardiiLOTUS Database
Oenothera macrocarpaLOTUS Database
Oenothera multicaulisLOTUS Database
Oenothera odorataLOTUS Database
Oenothera speciosaLOTUS Database
Olea europaeaFooDB
Onobrychis bobroviKNApSAcK Database
Onobrychis cornutaLOTUS Database
Onobrychis grandisLOTUS Database
Onobrychis vassiltschenkoiKNApSAcK Database
Ononis leiospermaKNApSAcK Database
Ononis spinosaLOTUS Database
Onopordum acanthiumKNApSAcK Database
Ophioglossum petiolatumKNApSAcK Database
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Opuntica dillenii-
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Oxycoccus quadripetalis-
Pachyrhizus erosusFooDB
Paeonia suffruticosaKNApSAcK Database
Panax ginsengFooDB
Panax pseudo-ginseng var.notoginsengKNApSAcK Database
Pangium eduleFooDB
Panicum miliaceumFooDB
Panzerina lanataLOTUS Database
Parageum montanumKNApSAcK Database
Parinari campestrisLOTUS Database
Parnassia kotzebueiLOTUS Database
Passiflora edulisFooDB
Pastinaca sativaFooDB
Patersonia spp.KNApSAcK Database
Pedilanthus tithymaloidesKNApSAcK Database
Pediomelum esculentumFooDB
Peltophorum africanumKNApSAcK Database
Pentanema britannicumPlant
Perideridia oreganaFooDB
Persea americanaFooDB
Persicaria hydropiperLOTUS Database
Persicaria lapathifoliaLOTUS Database
Persicaria orientalisLOTUS Database
Petasites japonicusFooDB
Petroselinum crispumFooDB
Peucedanum govanianum var.bicoloKNApSAcK Database
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
Phellodendron amurenseLOTUS Database
Phellodendron amurense var.wilsoniiKNApSAcK Database
Phellodendron japonicumKNApSAcK Database
Phoenix dactyliferaFooDB
Photinia melanocarpaFooDB
Phyllanthus acidusPlant
Phyllanthus emblicaKNApSAcK Database
Phyllanthus niruriKNApSAcK Database
Phyllanthus tenellusLOTUS Database
Phyllanthus urinariaKNApSAcK Database
Phyllanthus virgatusLOTUS Database
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Phytolacca americanaFooDB
Picea obovataKNApSAcK Database
Piliostigma thonningiiLOTUS Database
Pilularia minutaLOTUS Database
Pimenta dioicaKNApSAcK Database
Pimpinella anisumFooDB
PinusFooDB
Pinus edulisFooDB
Pinus roxburghiiKNApSAcK Database
Piper nigrum L.FooDB
Piptocalyx mooreiLOTUS Database
Pistacia lentiscusLOTUS Database
Pistacia veraFooDB
Pisum sativumFooDB
Platycarya strobilaceaLOTUS Database
Platycladus orientalisPlant
Pleurotus ostreatusFooDB
Plinia caulifloraLOTUS Database
Plumbago zeylanicaKNApSAcK Database
Polygala caudataKNApSAcK Database
Polygonum alpinumFooDB
Polygonum aviculareKNApSAcK Database
Polygonum capitatumPlant
Polygonum cuspidatumKNApSAcK Database
Polygonum equisetiformeLOTUS Database
Polygonum filiformeLOTUS Database
Polygonum maritimumLOTUS Database
Polygonum polystachyumKNApSAcK Database
Polygonum spp.KNApSAcK Database
Portulaca oleraceaFooDB
Potentilla anserinaLOTUS Database
Potentilla chinensisKNApSAcK Database
Potentilla fruticosaLOTUS Database
Potentilla tanacetifoliaLOTUS Database
Pouteria sapotaFooDB
Premna flavescensLOTUS Database
Prunus armeniacaFooDB
Prunus aviumFooDB
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus salicinaLOTUS Database
Prunus tomentosaFooDB
Prunus trilobaLOTUS Database
Prunus virginianaFooDB
Psidium cattleianumFooDB
Psidium guajavaFooDB
Psophocarpus tetragonolobusFooDB
Psorospermum androsaemifoliumLOTUS Database
Psorospermum androsaemifolium BAKERPlant
Pterospermum lanceaefoliumKNApSAcK Database
Punica granatumKNApSAcK Database
Pyrola callianthaKNApSAcK Database
Pyrola japonicaKNApSAcK Database
Pyrrosia linguaKNApSAcK Database
Pyrus communisFooDB
Pyrus pyrifoliaFooDB
QuercusFooDB
Quercus ibericaKNApSAcK Database
Quercus suberLOTUS Database
Quercus tinctoriaKNApSAcK Database
Ranunculus baudotiiKNApSAcK Database
Raphanus sativusKNApSAcK Database
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Reseda duriaeanaLOTUS Database
Rhamnus catharticaLOTUS Database
Rhamnus dispermaKNApSAcK Database
Rhaponticum carthamoidesKNApSAcK Database
Rheum rhabarbarumFooDB
Rhodiola crenulataKNApSAcK Database
Rhododendron brachycarpumLOTUS Database
Rhododendron dauricumKNApSAcK Database
Rhododendron ellipticumLOTUS Database
Rhododendron huianumKNApSAcK Database
Rhododendron lingiiKNApSAcK Database
Rhododendron mariaeKNApSAcK Database
Rhododendron micranthumKNApSAcK Database
Rhododendron moulmainenseLOTUS Database
Rhododendron mucronatumLOTUS Database
Rhododendron seniaviniiKNApSAcK Database
Rhododendron simsiiLOTUS Database
Rhododendron spp.KNApSAcK Database
Rhus chinensisLOTUS Database
Rhus parvifloraKNApSAcK Database
Rhus wallichiKNApSAcK Database
Ribes alpinumLOTUS Database
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
Rodgersia podophyllaLOTUS Database
Rorippa indicaLOTUS Database
RosaFooDB
Rosa agrestisLOTUS Database
Rosa caninaLOTUS Database
Rosa fujisanensisKNApSAcK Database
Rosa luciaeKNApSAcK Database
Rosa multifloraKNApSAcK Database
Rosa multiflra var. adenochaetaKNApSAcK Database
Rosa mutifloraKNApSAcK Database
Rosa onoei var. hakonensisKNApSAcK Database
Rosa onoei var. oliganthaKNApSAcK Database
Rosa onoei var. onoeiKNApSAcK Database
Rosa paniculigeraKNApSAcK Database
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
Rubus ulmifoliusLOTUS Database
Rudbeckia fulgidaLOTUS Database
RumexFooDB
Rumex acetosaFooDB
Rumex articusFooDB
Rumex chalepensisLOTUS Database
Sagittaria latifoliaFooDB
Salix chaenomeloidesLOTUS Database
Salix pulchraFooDB
Salix songoricaKNApSAcK Database
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia pubescensLOTUS Database
Salvia rosmarinusFooDB
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Sanicula graveolensLOTUS Database
Satureja hortensis L.FooDB
Satureja montanaFooDB
Saururus chinensisLOTUS Database
Saussurea madusaKNApSAcK Database
Saussurea mongolicaLOTUS Database
Saxifraga azizoonKNApSAcK Database
Saxifraga cernuaLOTUS Database
Saxifraga stoloniferaLOTUS Database
Schisandra plenaLOTUS Database
Sclerocarya birreaLOTUS Database
Scorzonera hispanicaFooDB
Scurrula atropurpureaKNApSAcK Database
Scurrula ferrugineaLOTUS Database
Secale cerealeFooDB
Sechium eduleFooDB
Securidaca diversifoliaKNApSAcK Database
Sedum aizoonLOTUS Database
Sedum albumKNApSAcK Database
Sedum ewersiiKNApSAcK Database
Sedum sarmentosumKNApSAcK Database
Sedum sediformeLOTUS Database
Semecarpus vitiensisKNApSAcK Database
Senecio nemorensisKNApSAcK Database
Senecio viraviraKNApSAcK Database
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Sideritis tragoriganumLOTUS Database
Sinapis albaFooDB
Sindora siamensisKNApSAcK Database
Sinoadina racemosaKNApSAcK Database
Siphoneugena densifloraLOTUS Database
SisymbriumFooDB
Smilax bracteataLOTUS Database
Smilax corbulariaLOTUS Database
Solanum cernuumLOTUS Database
Solanum dulcamaraLOTUS Database
Solanum lycopersicumKNApSAcK Database
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
    • Adrian J. Parr, Annie Ng, and Keith W. Waldron Ester-Linked Phenolic Components of Carrot Cell Wa...
Solanum quitoenseFooDB
Solanum tuberosumFooDB
Solidago virgaureaLOTUS Database
Sophora japonicaKNApSAcK Database
Sorbaria sorbifoliaKNApSAcK Database
Sorbus aucupariaFooDB
Sorbus commixtaKNApSAcK Database
Sorbus tianschanicaLOTUS Database
Sorghum bicolorFooDB
Spinacia oleraceaFooDB
Sterculia foetidaLOTUS Database
Stevia rebaudianaLOTUS Database
Stevia serrataLOTUS Database
Stylosanthes erectaLOTUS Database
Styphnolobium japonicumPlant
Syneilesis aconitifoliaLOTUS Database
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Syzygium levineiLOTUS Database
Syzygium malaccenseLOTUS Database
Syzygium samarangenseKNApSAcK Database
Tachigali paniculataLOTUS Database
Tagetes ellipticaKNApSAcK Database
Tagetes tenuifoliaLOTUS Database
Tamarindus indicaFooDB
Tamarix aphyllaKNApSAcK Database
Tamarix chinensisKNApSAcK Database
Tapirira guianensis-
Taraxacum officinaleKNApSAcK Database
Taxus brevifoliaKNApSAcK Database
Taxus cuspidataKNApSAcK Database
Tetragonia tetragonioidesFooDB
ThelespermaFooDB
Theobroma cacaoFooDB
Theobroma grandiflorumKNApSAcK Database
Thespesia populneaKNApSAcK Database
Thevetia peruvianaKNApSAcK Database
Thuja orientalisKNApSAcK Database
Thuja plicataLOTUS Database
Thymus pulegioidesFooDB
Thymus vulgarisFooDB
Tibouchina semidecandraLOTUS Database
Tilia cordataFooDB
Tilia L.FooDB
Tilia tomentosaLOTUS Database
Toona sinensisLOTUS Database
Trachelospermum asiaticumLOTUS Database
Trachelospermum asiaticum var.intermediumKNApSAcK Database
Tragopogon porrifoliusFooDB
Trifolium montanumKNApSAcK Database
Trifolium pratensePlant
Trigonella foenum-graceumKNApSAcK Database
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Trogopterus xanthipesLOTUS Database
Typha angustataKNApSAcK Database
Typha angustifoliaKNApSAcK Database
Typha latifoliaKNApSAcK Database
Uncaria hirsutaLOTUS Database
Urtica dioicaKNApSAcK Database
VacciniumFooDB
Vaccinium angustifoliumFooDB
Vaccinium angustifolium X Vaccinium corymbosumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
Vaccinium deliciosumFooDB
Vaccinium elliottiiFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium ovatumFooDB
Vaccinium oxycoccosFooDB
Vaccinium parvifoliumFooDB
Vaccinium reticulatumFooDB
Vaccinium stamineumFooDB
Vaccinium uliginosumFooDB
Vaccinium vitis-idaeaFooDB
Vahlia capensisLOTUS Database
Valeriana chionophilaKNApSAcK Database
Valeriana fedtschenkoiKNApSAcK Database
Valerianella locustaFooDB
VanillaFooDB
Vateria indicaLOTUS Database
Verbena officinalisFooDB
Veronica officinalisPlant
Veronica orchideaPlant
Veronica spicataPlant
Veronica teucriumPlant
Viburnum eduleFooDB
Viburnum lantanoidesLOTUS Database
Viburnum tinusLOTUS Database
Vicia fabaKNApSAcK Database
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna umbellataFooDB
Vigna unguiculataFooDB
Vigna unguiculata ssp. cylindricaFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
Vincetoxicum scandensLOTUS Database
Visnea mocaneraLOTUS Database
Vitex polygamaKNApSAcK Database
VitisFooDB
Vitis aestivalisFooDB
Vitis labruscaFooDB
Vitis rotundifoliaFooDB
Vitis viniferaLOTUS Database
Vitis vinifera L.FooDB
Vitis vulpinaLOTUS Database
Warburgia stuhlmanniiLOTUS Database
Warburgia ugandensisLOTUS Database
Xanthoceras sorbifoliaKNApSAcK Database
Xanthoceras sorbifoliumPlant
Xanthosoma sagittifoliumFooDB
Xylonagra arboreaLOTUS Database
Xylopia emarginataKNApSAcK Database
Xylopia langsdorffianaKNApSAcK Database
Xylopia poilaneiKNApSAcK Database
Xylopia vielanaLOTUS Database
Zanthoxylum bungeanumKNApSAcK Database
Zanthoxylum culantrilloKNApSAcK Database
Zanthoxylum piperitumLOTUS Database
Zea mays L.FooDB
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphus spina-christiLOTUS Database
Ziziphus zizyphusFooDB
Species Where Detected
Species NameSourceReference
Polyommatus icarusKNApSAcK Database
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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point250 - 252 °CNot Available
Boiling Point813.97 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.064 mg/mL at 16 °CNot Available
LogP0.579 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
Water Solubility1.79 g/LALOGPS
logP1.31ALOGPS
logP0.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity107.73 m³·mol⁻¹ChemAxon
Polarizability42.62 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033751
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011884
KNApSAcK IDC00005374
Chemspider ID4444112
KEGG Compound IDC01750
BioCyc IDQUERCITRIN
BiGG IDNot Available
Wikipedia LinkQuercitrin
METLIN IDNot Available
PubChem Compound5280459
PDB IDNot Available
ChEBI ID17558
Good Scents IDrw1663121
References
General References
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