Structure Database (LMSD)

Common Name
Quercetin 3-(2''-galoylrutinoside)
Systematic Name
Synonyms
LM ID
LMPK12110569
Formula
C34H34O20
Exact Mass
Calculate m/z
762.16435
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WNNLVRNEJVFNSP-IXHINKMSSA-N
InChi (Click to copy)
InChI=1S/C34H34O20/c1-10-22(41)26(45)28(47)33(50-10)49-9-20-24(43)27(46)31(53-32(48)12-5-17(39)23(42)18(40)6-12)34(52-20)54-30-25(44)21-16(38)7-13(35)8-19(21)51-29(30)11-2-3-14(36)15(37)4-11/h2-8,10,20,22,24,26-28,31,33-43,45-47H,9H2,1H3/t10-,20+,22-,24+,26+,27-,28+,31+,33+,34-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0099
PubChem CID
101133681

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 623.12
Topological Polar Surface Area 340.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 3.34
Molar Refractivity 180.55

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Created at
-
Updated at
25th Sep 2021