Structure Database (LMSD)

OH HO OH O
Common Name
Xanthoangelol
Systematic Name
Synonyms
LM ID
LMPK12120053
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)
LRSMBOSQWGHYCW-MDGZPELGSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/CC/C=C(\C)/C)C(O)=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1ANI0016
PubChem CID
643007

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 403.30
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.93
Molar Refractivity 117.37

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Updated at
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