Structure Database (LMSD)

Common Name
Alnetin
Systematic Name
Synonyms
LM ID
LMPK12111433
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
VOLPCZWHFBZDQT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-16-14(20)13-11(19)9-12(10-7-5-4-6-8-10)24-15(13)17(22-2)18(16)23-3/h4-9,20H,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FG9NS0003
PubChem CID
73210

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

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Updated at
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