Structure Database (LMSD)

Common Name
Robustigenin
Systematic Name
5-Hydroxy-7,2',4',5'-tetramethoxyisoflavone
Synonyms
LM ID
LMPK12050331
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
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)
KCWRISNCTMEKEV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-22-10-5-13(20)18-17(6-10)26-9-12(19(18)21)11-7-15(24-3)16(25-4)8-14(11)23-2/h5-9,20H,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=C(OC)C(OC)=CC=3OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIAALNS0006
PubChem CID
7330527

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 307.89
Topological Polar Surface Area 87.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.10
Molar Refractivity 95.90

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Updated at
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