ChEBI
  Marvin  09251214422D          

 32 35  0  0  1  0            999 V2000
   25.8325   -9.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8324  -10.5798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5399  -10.9815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1201  -10.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5399  -11.8065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2504  -10.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1313  -11.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8608  -12.2028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2555  -12.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4242  -12.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8402  -13.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1167   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1243   -9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8249   -8.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8211   -7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5330   -8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6779   -8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6779   -9.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5255   -6.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2412   -8.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9585   -8.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2562   -7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5367   -5.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2466   -9.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9568   -6.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4010   -9.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4010  -10.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3935   -8.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2466   -8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5321   -8.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9585   -9.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9585  -10.5836    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
> <ID>
CHEBI:17558

> <NAME>
quercitrin

> <DEFINITION>
A quercetin O-glycoside that is quercetin substituted by a α-L-rhamnosyl moiety at position 3 via a glycosidic linkage.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8705; CHEBI:14996; CHEBI:26485; CHEBI:132834

> <SYNONYM>
Quercitroside; Quercitronic acid; Quercitrin; Quercimelin; quercetin-3-L-rhamnoside; Quercetin 3-O-rhamnoside; quercetin 3-O-alpha-L-rhamnopyranoside; Quercetin 3-O-alpha-L-rhamnopyranoside; Quercetin 3-L-rhamnoside; luteolin 6-deoxy-alpha-L-mannopyranoside; 3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside

> <IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside

> <FORMULA>
C21H20O11

> <MASS>
448.37690

> <MONOISOTOPIC_MASS>
448.10056

> <CHARGE>
0

> <SMILES>
C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI>
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

> <INCHIKEY>
OXGUCUVFOIWWQJ-HQBVPOQASA-N

> <CAS_REGISTRY_NUMBER>
522-12-3

> <REAXYS_REGISTRY_NUMBER>
68135

> <CHEMIDPLUS>
522-12-3

> <KEGG_COMPOUND_ACCESSION>
C01750

> <KNAPSACK_ACCESSION>
C00005374

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12112171

> <METACYC_ACCESSION>
QUERCITRIN

> <WIKIPEDIA_ACCESSION>
Quercitrin

> <PUBMED_CITATION>
10963295; 11714358; 11816040; 12008093; 15388977; 15725651; 16806328; 17366733; 19928818; 21834636; 22327179; 22379948; 23138875; 23291772

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