Structure Database (LMSD)

Common Name
Xanthoangelol B
Systematic Name
Synonyms
LM ID
LMPK12120054
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NCHZAFAGBAEJJJ-BAYITLGHSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/CCC(O)C(=C)C)C(O)=CC=1

Other Databases

METABOLOMICS ID
FL1C1ANI0017
PubChem CID
10409180

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 412.09
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.19
Molar Refractivity 119.27

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Updated at
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