Structure Database (LMSD)

Common Name
Isorhamnetin 3-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110588
Formula
C24H24O13
Exact Mass
Calculate m/z
520.121695
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)
DSLVJFBJCIYHLK-ZTHZTRLZSA-N
InChi (Click to copy)
InChI=1S/C24H24O13/c1-9(25)34-8-16-18(29)20(31)21(32)24(36-16)37-23-19(30)17-13(28)6-11(26)7-15(17)35-22(23)10-3-4-12(27)14(5-10)33-2/h3-7,16,18,20-21,24,26-29,31-32H,8H2,1-2H3/t16-,18-,20+,21-,24+/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](COC(=O)C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0034
PubChem CID
44429735

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 432.13
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.95
Molar Refractivity 126.57

Admin

Created at
-
Updated at
23rd Dec 2021