Structure Database (LMSD)

Common Name
Isorhamnetin 3-xylosyl-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110579
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
HIRWMGZVIYIRJM-HXMOASODSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,19-,21+,22-,23-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=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)CO4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0004
PubChem CID
102148697

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.27
Molar Refractivity 146.18

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Created at
-
Updated at
3rd Jan 2022