Structure Database (LMSD)

Common Name
Edulane
Systematic Name
Synonyms
LM ID
LMPK12070102
Formula
C22H24O5
Exact Mass
Calculate m/z
368.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QWZQKTKRYJMEKY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O5/c1-22(2)8-7-14-17(27-22)10-18-19(20(14)24-4)21-15(11-25-18)13-6-5-12(23-3)9-16(13)26-21/h5-6,9-10,15,21H,7-8,11H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)CCC1=C(OC)C1C3OC4=CC(OC)=CC=C4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLIDBBNP0002
PubChem CID
11111381

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 333.67
Topological Polar Surface Area 52.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.99
Molar Refractivity 101.62

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Updated at
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