Structure Database (LMSD)

OH OH HO OH O O
Common Name
Diplacone
Systematic Name
Synonyms
LM ID
LMPK12140400
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XCYSQFHYFNWYFP-VIZOYTHASA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C(O)=C1C/C=C(\C)/CC/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FACNI0006
PubChem CID
14539948

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 411.16
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.45
Molar Refractivity 117.99

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Updated at
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