Structure Database (LMSD)

Common Name
Ikarisoside E
Systematic Name
Synonyms
LM ID
LMPK12111838
Formula
C26H26O10
Exact Mass
Calculate m/z
498.1526
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)
FRKNVAWDQIICIE-JVERBMLMSA-N
InChi (Click to copy)
InChI=1S/C26H26O10/c1-11-18(29)20(31)21(32)25(33-11)35-24-19(30)17-15(28)10-16-14(8-9-26(2,3)36-16)23(17)34-22(24)12-4-6-13(27)7-5-12/h4-11,18,20-21,25,27-29,31-32H,1-3H3/t11-,18-,20+,21+,25-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=1C(O)=C2

Other Databases

CHEBI ID
179872
METABOLOMICS ID
FL5FAAGP0001
PubChem CID
5481979

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 428.00
Topological Polar Surface Area 163.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 4.88
Molar Refractivity 131.15

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Created at
-
Updated at
9th Jan 2022