Structure Database (LMSD)

Common Name
Ikarisoside D
Systematic Name
Synonyms
LM ID
LMPK12111724
Formula
C28H30O11
Exact Mass
Calculate m/z
542.178816
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)
ZVEFBUCBFFPLIG-MJTLGMIWSA-N
InChi (Click to copy)
InChI=1S/C28H30O11/c1-12(2)5-10-17-18(31)11-19(32)20-21(33)27(25(38-26(17)20)15-6-8-16(30)9-7-15)39-28-23(35)22(34)24(13(3)36-28)37-14(4)29/h5-9,11,13,22-24,28,30-32,34-35H,10H2,1-4H3/t13-,22-,23+,24-,28-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGI0016
PubChem CID
13964059

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 481.11
Topological Polar Surface Area 178.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 5.19
Molar Refractivity 141.25

Admin

Created at
-
Updated at
12th Nov 2021