Structure Database (LMSD)

Common Name
Pollenitin 8-butyrate
Systematic Name
Synonyms
LM ID
LMPK12113168
Formula
C20H18O8
Exact Mass
Calculate m/z
386.10017
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CUVUBURTEQFLLZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O8/c1-3-4-14(23)27-19-13(26-2)9-12(22)15-16(24)17(25)18(28-20(15)19)10-5-7-11(21)8-6-10/h5-9,21-22,25H,3-4H2,1-2H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)CCC)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
186239
METABOLOMICS ID
FL5FFANS0020
PubChem CID
44259970

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 331.34
Topological Polar Surface Area 126.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 4.19
Molar Refractivity 100.12

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Updated at
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