Structure Database (LMSD)

O OH OH OH O
Common Name
Xanthoangelol D
Systematic Name
Synonyms
LM ID
LMPK12120042
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
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)
YSOKENZJQWPLRA-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C(CC(C(C)=C)O)C(OC)=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1ANI0005
PubChem CID
11302670

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 345.53
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.77
Molar Refractivity 101.17

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Updated at
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