Structure Database (LMSD)

Common Name
Cabreuvin
Systematic Name
7,3',4'-Trimethoxyisoflavone
Synonyms
LM ID
LMPK12050060
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
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)
UKWLNMIPRJLYGH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(OC)=C(OC)C=3)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0030679
CHEBI ID
174979
METABOLOMICS ID
FLIA1CNS0008
PubChem CID
628528

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 273.01
Topological Polar Surface Area 57.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.39
Molar Refractivity 87.68

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Updated at
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