Structure Database (LMSD)

Common Name
Pinnatin
Systematic Name
Synonyms
LM ID
LMPK12110163
Formula
C18H12O4
Exact Mass
Calculate m/z
292.07356
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)
QNWOJWLIFBMWKQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C=C1OC=CC1=C2OC

Other Databases

CHEBI ID
196230
METABOLOMICS ID
FL3FA9NF0002
PubChem CID
5320607

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 238.32
Topological Polar Surface Area 52.58
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.11
Molar Refractivity 84.35

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