Structure Database (LMSD)

Common Name
Alnustin
Systematic Name
Synonyms
LM ID
LMPK12112809
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
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)
GJNBMHAJVZLBEQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-12-9-11-13(14(19)17(12)22-2)15(20)18(23-3)16(24-11)10-7-5-4-6-8-10/h4-9,19H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FE9NS0008
PubChem CID
14138832

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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