Structure Database (LMSD)

Common Name
Quercetin 3-methyl ether 7-rhamnoside-3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112708
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
CIAVRKZNFRMUNY-VXZRAYJKSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)40-11-6-13(29)17-16(7-11)41-24(25(37-2)20(17)33)10-3-4-12(28)15(5-10)42-26-22(35)19(32)14(30)8-38-26/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3/t9-,14+,18-,19-,21+,22+,23+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDCGS0009
PubChem CID
102145124

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.67
Molar Refractivity 144.38

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Created at
-
Updated at
3rd Oct 2021