Structure Database (LMSD)

Common Name
Antiarone A
Systematic Name
Synonyms
LM ID
LMPK12130037
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SFSKUBOZWLSXOU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-8-16-15(7-10-18(26)23(16)28)11-21-25(30)22-20(31-21)12-19(27)17(24(22)29)9-6-14(3)4/h5-7,10-12,26-29H,8-9H2,1-4H3
SMILES (Click to copy)
C12C(=O)C(=CC3C(C/C=C(\C)/C)=C(O)C(O)=CC=3)OC=1C=C(O)C(C/C=C(\C)/C)=C2O

Other Databases

CHEBI ID
197217
METABOLOMICS ID
FL1AACNI0001
PubChem CID
42607769

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 408.52
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.14
Molar Refractivity 118.75

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Updated at
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