Structure Database (LMSD)

Common Name
Quercetin 3,3'-dimethyl ether 7-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12112736
Formula
C29H34O16
Exact Mass
Calculate m/z
638.18469
Status
Curated
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)
XRBZVEJYLXCQTD-GGQHDFQOSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)43-12-7-14(31)18-16(8-12)44-26(27(40-3)21(18)34)11-4-5-13(30)15(6-11)39-2/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29+/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=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](O)[C@H](C)O4)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FDDGS0003
PubChem CID
102316697

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.28
Topological Polar Surface Area 251.57
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.97
Molar Refractivity 155.69

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Created at
-
Updated at
13th Sep 2021