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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:40:25 UTC

Update Date

2021-09-26 23:13:06 UTC

HMDB ID

HMDB0257017

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-rhamnoside

Description

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 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. Based on a literature review very few articles have been published on 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quercetin 3-o-rhamnoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quercetin 3-O-rhamnoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652308231908212D          

 32 35  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0257017
     RDKit          3D
Quercetin 3-O-rhamnoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.8320   -0.7442    2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -1.7088    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.7999    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.7267   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.8141   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.2576   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.4639    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.3743    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.1092    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.6495    3.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.9475    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.7178    4.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.4567    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.7660    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.6729    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.5237    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.3986   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    3.4572   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    4.3532   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    5.4276   -1.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    4.2138   -2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    3.1497   -2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.9533   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    2.2349   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.1702   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.0010   -2.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -0.7980   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.5769   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.4581   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -2.8026   -1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.3174    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -2.1694    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.2729    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.1050    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.6578    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -2.7322    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    0.2731    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.1395    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.2440    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -2.3590    5.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -4.3309    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -2.1782    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    3.6172   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872    5.2868   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    4.9433   -3.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    3.6217   -4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.2089   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.3329   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.9482   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -3.3101   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.2803    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -2.0981    1.4904 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  0
  4 37  1  0
  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  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END


  Mrv1652308231908212D          

 32 35  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257017

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <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

> <INCHI_KEY>
OXGUCUVFOIWWQJ-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28098550467542

> <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-[(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>
186.36999999999995

> <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

$$$$

HMDB0257017
     RDKit          3D
Quercetin 3-O-rhamnoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.8320   -0.7442    2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -1.7088    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.7999    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.7267   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.8141   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.2576   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.4639    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.3743    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.1092    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.6495    3.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.9475    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.7178    4.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.4567    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.7660    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.6729    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.5237    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.3986   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    3.4572   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    4.3532   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    5.4276   -1.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    4.2138   -2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    3.1497   -2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.9533   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    2.2349   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.1702   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.0010   -2.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -0.7980   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.5769   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.4581   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -2.8026   -1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.3174    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -2.1694    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.2729    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.1050    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.6578    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -2.7322    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    0.2731    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.1395    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.2440    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -2.3590    5.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -4.3309    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -2.1782    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    3.6172   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872    5.2868   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    4.9433   -3.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    3.6217   -4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.2089   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.3329   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.9482   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -3.3101   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.2803    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -2.0981    1.4904 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  0
  4 37  1  0
  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  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    8   11                                                       
CONECT    5    9   12                                                       
CONECT    6    9   13                                                       
CONECT    7    1   15   30                                                  
CONECT    8    2    4   19                                                  
CONECT    9    5    6   22                                                  
CONECT   10    3   11   23                                                  
CONECT   11    4   10   24                                                  
CONECT   12    5   14   25                                                  
CONECT   13    6   14   31                                                  
CONECT   14   12   13   16                                                  
CONECT   15    7   17   26                                                  
CONECT   16   14   20   27                                                  
CONECT   17   15   18   28                                                  
CONECT   18   17   21   29                                                  
CONECT   19    8   20   31                                                  
CONECT   20   16   19   32                                                  
CONECT   21   18   30   32                                                  
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30    7   21                                                       
CONECT   31   13   19                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0257017
HETATM    1  C1  UNL     1       2.832  -0.744   2.327  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.900  -1.709   1.181  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.738  -1.800   0.458  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.461  -0.727  -0.325  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.149  -0.814  -0.858  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.716   0.258  -0.889  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.617   0.464   0.115  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.796  -0.374   1.282  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.494   0.109   2.384  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.750  -0.650   3.499  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.317  -1.948   3.574  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.573  -2.718   4.701  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.627  -2.457   2.504  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.172  -3.766   2.543  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.369  -1.673   1.365  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.439   1.524   0.072  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.460   2.399  -0.869  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.342   3.457  -0.829  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.308   4.353  -1.869  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.181   5.428  -1.858  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.430   4.214  -2.922  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.555   3.150  -2.948  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.649   2.953  -3.978  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.563   2.235  -1.923  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.690   1.170  -1.940  1.00  0.00           C  
HETATM   26  O8  UNL     1       0.115   1.001  -2.860  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.393  -0.798  -1.539  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.799  -1.577  -2.531  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.702  -1.458  -1.183  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.741  -2.803  -1.567  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.045  -1.317   0.278  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.117  -2.169   0.540  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.173   0.273   2.026  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.519  -1.105   3.120  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.812  -0.658   2.772  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.081  -2.732   1.623  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.613   0.273   0.130  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.872   1.140   2.396  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.305  -0.244   4.359  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.077  -2.359   5.491  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.348  -4.331   3.343  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.852  -2.178   0.570  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.050   3.617  -0.032  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.087   5.287  -2.302  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.431   4.943  -3.730  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.637   3.622  -4.735  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.575   0.209  -1.942  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.354  -2.333  -2.046  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.498  -0.948  -1.764  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.335  -3.310  -0.804  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.367  -0.280   0.467  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.391  -2.098   1.490  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

HMDB0257017
     RDKit          3D
Quercetin 3-O-rhamnoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.8320   -0.7442    2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -1.7088    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.7999    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.7267   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.8141   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.2576   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.4639    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.3743    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.1092    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.6495    3.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.9475    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.7178    4.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.4567    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.7660    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.6729    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.5237    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.3986   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    3.4572   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    4.3532   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    5.4276   -1.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    4.2138   -2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    3.1497   -2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.9533   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    2.2349   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.1702   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.0010   -2.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -0.7980   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.5769   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.4581   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -2.8026   -1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.3174    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -2.1694    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.2729    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.1050    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.6578    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -2.7322    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    0.2731    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.1395    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.2440    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -2.3590    5.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -4.3309    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -2.1782    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    3.6172   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872    5.2868   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    4.9433   -3.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    3.6217   -4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.2089   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.3329   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.9482   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -3.3101   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.2803    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -2.0981    1.4904 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  0
  4 37  1  0
  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  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3-O-rhamnoside	MeSH, HMDB
Quercetin-3-L-rhamnoside	MeSH, HMDB
Quercitrin	MeSH, HMDB
Quercetrin	MeSH

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.38

Monoisotopic Molecular Weight

448.100561464

IUPAC Name

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

Traditional Name

quercitrin

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

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

InChI Key

OXGUCUVFOIWWQJ-UHFFFAOYSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	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	42.28 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.114	30932474
DeepCCS	[M-H]-	195.719	30932474
DeepCCS	[M-2H]-	228.602	30932474
DeepCCS	[M+Na]+	204.034	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	201.1	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-O-rhamnoside	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6123.6	Standard polar	33892256
Quercetin 3-O-rhamnoside	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4219.0	Standard non polar	33892256
Quercetin 3-O-rhamnoside	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4259.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (3 TMS) - 70eV, Positive	splash10-0002-9400018000-24e23b819c75a29c2092	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-053i-9202300000-b8aef57836f1cf0f71f7	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0udj-0139500000-2ffba73930c11cf8f4ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0udi-0379000000-c06c99aea1fea5c97a49	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Negative-QTOF	splash10-0f6t-0024900000-48d701ff4453f5e60f7f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0002-0002900000-67ede2cb42825f492243	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0002-0002900000-10db917b68429cd085fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0udi-0379000000-01cd7ca45fafd5240501	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-00di-0590000000-5d90276e651a651e6496	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0udi-0269000000-a14b6888ea352a8fb67e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0udj-0039500000-a1e0855187f6a9450c78	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0udj-0149500000-061a6f6a8ce923aa74d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-00di-0590000000-7e7fa380c74e5c591032	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-0002-0002900000-d1e025c1e068ce23762d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 6V, Positive-QTOF	splash10-05fr-0590000000-41baa29f4acd44129f78	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 10V, Positive-QTOF	splash10-0udj-0139800000-7c499894cec6c1ca36d4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 20V, Positive-QTOF	splash10-0udi-0298100000-2127d830bb6b4b0c2467	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 40V, Positive-QTOF	splash10-0fki-2951000000-23a8bd77c2b8ac49846c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 10V, Negative-QTOF	splash10-0f6t-1106900000-edf836b656742e63ba47	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 20V, Negative-QTOF	splash10-0udi-1449300000-1ac116998a696bc10789	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 40V, Negative-QTOF	splash10-0kk9-3932000000-6482e391afb9dadea059	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 10V, Negative-QTOF	splash10-0002-0000900000-91396dfea5387215a8ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 20V, Negative-QTOF	splash10-0f6t-0300900000-d609ee0f0dcde81999c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 40V, Negative-QTOF	splash10-0udi-1910300000-64a1db3c39676fbe1783	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 10V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 20V, Positive-QTOF	splash10-0002-0000900000-feac6a609d14221a57b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnoside 40V, Positive-QTOF	splash10-0uxs-1901400000-fb5ccf59acd83eae1c8c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092130

KNApSAcK ID

Not Available

Chemspider ID

4510257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5353915

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Quercetin 3-O-rhamnoside (HMDB0257017)

MOL for HMDB0257017 (Quercetin 3-O-rhamnoside)

3D MOL for HMDB0257017 (Quercetin 3-O-rhamnoside)

3D SDF for HMDB0257017 (Quercetin 3-O-rhamnoside)

3D-SDF for HMDB0257017 (Quercetin 3-O-rhamnoside)

PDB for HMDB0257017 (Quercetin 3-O-rhamnoside)

3D PDB for HMDB0257017 (Quercetin 3-O-rhamnoside)

SMILES for HMDB0257017 (Quercetin 3-O-rhamnoside)

INCHI for HMDB0257017 (Quercetin 3-O-rhamnoside)

Structure for HMDB0257017 (Quercetin 3-O-rhamnoside)

3D Structure for HMDB0257017 (Quercetin 3-O-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra