Structure Database (LMSD)

Common Name
Kwangsienin A
Systematic Name
Synonyms
LM ID
LMPK12140681
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OHMCJAVUWDAGRU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-21-16-13-11(19)9-12(10-7-5-4-6-8-10)24-15(13)14(20)17(22-2)18(16)23-3/h4-8,12,20H,9H2,1-3H3
SMILES (Click to copy)
C1(OC)C(OC)=C(O)C2OC(C3C=CC=CC=3)CC(=O)C=2C=1OC

Other Databases

METABOLOMICS ID
FL2FG9NS0005
PubChem CID
157606

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 295.34
Topological Polar Surface Area 76.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.12
Molar Refractivity 86.52

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Updated at
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