Structure Database (LMSD)

Common Name
Ikarisoside F
Systematic Name
Synonyms
LM ID
LMPK12111712
Formula
C31H36O14
Exact Mass
Calculate m/z
632.21051
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)
ASPIQZXMZNLGRL-NPFMWIEOSA-N
InChi (Click to copy)
InChI=1S/C31H36O14/c1-12(2)4-9-16-17(33)10-18(34)20-23(38)28(26(43-27(16)20)14-5-7-15(32)8-6-14)44-31-29(24(39)21(36)13(3)42-31)45-30-25(40)22(37)19(35)11-41-30/h4-8,10,13,19,21-22,24-25,29-37,39-40H,9,11H2,1-3H3/t13-,19+,21-,22-,24+,25+,29+,30-,31-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGI0004
PubChem CID
13964061

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 549.66
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.52
Molar Refractivity 160.87

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Created at
-
Updated at
9th Jan 2022