Structure Database (LMSD)

Common Name
Maximaisoflavone B
Systematic Name
Synonyms
LM ID
LMPK12050049
Formula
C21H18O5
Exact Mass
Calculate m/z
350.115425
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)
FNMKZDDKPDBYJM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O5/c1-13(2)7-8-23-15-4-5-16-19(10-15)24-11-17(21(16)22)14-3-6-18-20(9-14)26-12-25-18/h3-7,9-11H,8,12H2,1-2H3
SMILES (Click to copy)
C1(OC/C=C(\C)/C)=CC2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIA1CNI0001
PubChem CID
44257236

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 309.91
Topological Polar Surface Area 62.04
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.72
Molar Refractivity 99.57

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Updated at
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