Structure Database (LMSD)

Common Name
Robustic acid methyl ether
Systematic Name
Synonyms
  • Methyl robustate
LM ID
LMPK12160026
Formula
C23H22O6
Exact Mass
Calculate m/z
394.14164
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
UPHWJAWTGRBPAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-23(2)11-10-15-16(29-23)12-17-19(20(15)26-4)21(27-5)18(22(24)28-17)13-6-8-14(25-3)9-7-13/h6-12H,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(OC)=C(C3=CC=C(OC)C=C3)C(=O)OC=1C=2

Other Databases

METABOLOMICS ID
FLIHBBNP0002
PubChem CID
4262362

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 353.30
Topological Polar Surface Area 69.20
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.86
Molar Refractivity 111.94

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Updated at
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