Structure Database (LMSD)

Common Name
Abyssinone I
Systematic Name
Synonyms
LM ID
LMPK12140050
Formula
C20H18O4
Exact Mass
Calculate m/z
322.12051
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)
MITHUEHYZARDCT-SFHVURJKSA-N
InChi (Click to copy)
InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@]([H])(C3C=CC4OC(C)(C)C=CC=4C=3)CC(=O)C2=CC=1

Other Databases

KEGG ID
C09318
CHEBI ID
2367
METABOLOMICS ID
FL2F1ANP0001
PubChem CID
442152

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 297.36
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.57
Molar Refractivity 91.12

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Updated at
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