Structure Database (LMSD)

Common Name
Angoletin
Systematic Name
Synonyms
LM ID
LMPK12120491
Formula
C18H20O4
Exact Mass
Calculate m/z
300.13616
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)
HBRYKWADRULLHU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3
SMILES (Click to copy)
C1(O)C(C)=C(OC)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1C

Other Databases

HMDB ID
HMDB0126599
CHEBI ID
139441
METABOLOMICS ID
FL1DA9NM0005
PubChem CID
131162

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 290.12
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.54
Molar Refractivity 84.89

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Updated at
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