Structure Database (LMSD)

Common Name
Robustone methyl ether
Systematic Name
Synonyms
LM ID
LMPK12050345
Formula
C22H18O6
Exact Mass
Calculate m/z
378.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OKBNMQXBQLZQEM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-10H,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(=O)C(C3C=CC4OCOC=4C=3)=COC=1C=2

Other Databases

CHEBI ID
109548
METABOLOMICS ID
FLIABCNP0001
PubChem CID
3473650

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 323.64
Topological Polar Surface Area 73.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.57
Molar Refractivity 104.96

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Updated at
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