Structure Database (LMSD)

Common Name
Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12112764
Formula
C31H38O16
Exact Mass
Calculate m/z
666.21599
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)
MEJNXDYVXPUWEN-MVXJRKCZSA-N
InChi (Click to copy)
InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3/t12-,19+,21-,22+,24+,25-,26+,27+,30+,31-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(OC)=CC=3)=C(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](O)[C@H](C)O4)O3)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL5FDFGL0001
PubChem CID
44259700

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 569.88
Topological Polar Surface Area 229.57
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 3.57
Molar Refractivity 165.46

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Created at
-
Updated at
24th Sep 2021