Structure Database (LMSD)

O OH HO O OH
Common Name
Xanthoangelol C
Systematic Name
Synonyms
LM ID
LMPK12120056
Formula
C22H22O5
Exact Mass
Calculate m/z
366.146725
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)
SXDGLCCGJJGJRY-FEUCYYSJSA-N
InChi (Click to copy)
InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3/b12-7+,15-4+
SMILES (Click to copy)
C1=C(/C=C/C(=O)C2C(O)=C(C/C=C(/CCC=O)\C)C(O)=CC=2)C=CC(O)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
186626
METABOLOMICS ID
FL1C1ANI0019
PubChem CID
15731056

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 360.19
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.17
Molar Refractivity 104.00

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Updated at
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