Structure Database (LMSD)

Common Name
Isobavachin
Systematic Name
Synonyms
LM ID
LMPK12140036
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KYFBXCHUXFKMGQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F1ANI0003
PubChem CID
11609510

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 309.72
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.31
Molar Refractivity 91.67

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Updated at
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