Structure Database (LMSD)

O O O O O O
Common Name
Pedicellin
Systematic Name
Synonyms
LM ID
LMPK12120363
Formula
C20H22O6
Exact Mass
Calculate m/z
358.14164
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)
BHTMJPHRPUKDBL-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C20H22O6/c1-22-16-15(14(21)12-11-13-9-7-6-8-10-13)17(23-2)19(25-4)20(26-5)18(16)24-3/h6-12H,1-5H3/b12-11+
SMILES (Click to copy)
C1(OC)=C(OC)C(OC)=C(C(=O)/C=C/C2C=CC=CC=2)C(OC)=C1OC

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CG9NS0005
PubChem CID
5925916

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 339.66
Topological Polar Surface Area 63.22
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.63
Molar Refractivity 99.01

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Updated at
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