Structure Database (LMSD)

Common Name
Robustigenin methyl ether
Systematic Name
5,7,2',4',5'-Pentamethoxyisoflavone
Synonyms
LM ID
LMPK12050332
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
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)
HFVMJNIERAKWKQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-22-11-6-17(26-5)19-18(7-11)27-10-13(20(19)21)12-8-15(24-3)16(25-4)9-14(12)23-2/h6-10H,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=C(OC)C(OC)=CC=3OC)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FLIAALNS0007
PubChem CID
44257326

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 325.19
Topological Polar Surface Area 76.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.40
Molar Refractivity 100.79

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Updated at
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