Structure Database (LMSD)

Common Name
Ovalichromene
Systematic Name
Synonyms
LM ID
LMPK12140083
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
NNVQEIPRIPRHHU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-21(2)10-9-14-19-15(11-18(23-3)20(14)25-21)16(22)12-17(24-19)13-7-5-4-6-8-13/h4-11,17H,12H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=CC=CC=3)CC(=O)C=1C=C2OC

Other Databases

CHEBI ID
180254
METABOLOMICS ID
FL2F29NP0001
PubChem CID
42607829

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 314.66
Topological Polar Surface Area 48.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.87
Molar Refractivity 96.01

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Updated at
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