Structure Database (LMSD)

Common Name
Quercetin 7-(2G-xylosylrutinoside)
Systematic Name
Synonyms
LM ID
LMPK12112242
Formula
C32H38O20
Exact Mass
Calculate m/z
742.19565
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)
DJKDEEYUURAWII-PYNGTBFNSA-N
InChi (Click to copy)
InChI=1S/C32H38O20/c1-9-19(37)23(41)27(45)30(48-9)47-8-17-21(39)24(42)29(52-31-26(44)20(38)15(36)7-46-31)32(51-17)49-11-5-14(35)18-16(6-11)50-28(25(43)22(18)40)10-2-3-12(33)13(34)4-10/h2-6,9,15,17,19-21,23-24,26-27,29-39,41-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,26+,27+,29+,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[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
FL5FACGS0077
PubChem CID
10533045

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 609.98
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 2.26
Molar Refractivity 175.08

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Created at
-
Updated at
25th Sep 2021