Structure Database (LMSD)

OH O OH HO
Common Name
Abyssinone VI
Systematic Name
Synonyms
LM ID
LMPK12120038
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
PEKZTKWPHQWTIM-KPKJPENVSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=C(C/C=C(\C)/C)C(O)=C(C/C=C(\C)/C)C=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

KEGG ID
C08573
CHEBI ID
2369
METABOLOMICS ID
FL1C1ANI0001
PubChem CID
5281219

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 403.30
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.72
Molar Refractivity 117.51

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Updated at
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