Structure Database (LMSD)

Common Name
Agamanone
Systematic Name
Synonyms
LM ID
LMPK12140636
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OPMVFPLFBRWXER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-22-13-3-8(4-14-18(13)25-7-24-14)11-5-9(19)15-12(26-11)6-10(20)17(23-2)16(15)21/h3-4,6,11,20-21H,5,7H2,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=CC2OC(C3C=C4OCOC4=C(OC)C=3)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0040472
CHEBI ID
175614
METABOLOMICS ID
FL2FEGNS0002
PubChem CID
42608105

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 300.56
Topological Polar Surface Area 109.89
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 2.55
Molar Refractivity 87.76

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Updated at
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