Structure Database (LMSD)

HO O O HO OH OH OH OH O HO O O O O OH OH
Common Name
Quercetin 3-methyl ether 7-alpha-L-arabinofuranosyl-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112712
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
JJEZLDBGCYBPQK-SLJRIFGCSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-38-25-20(34)17-13(31)5-10(6-14(17)41-24(25)9-2-3-11(29)12(30)4-9)40-27-23(37)21(35)19(33)16(43-27)8-39-26-22(36)18(32)15(7-28)42-26/h2-6,15-16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t15-,16+,18-,19+,21-,22+,23+,26+,27+/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(OC)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](CO)O4)O3)=CC=2O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FDCGS0013
PubChem CID
102444977

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.27
Molar Refractivity 146.18

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Created at
-
Updated at
4th Jan 2022