Structure Database (LMSD)

O O OH O O OH O
Common Name
Agestricin A
Systematic Name
Synonyms
LM ID
LMPK12120348
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
RAPHKYZKLYRNAR-HWKANZROSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3/b5-3+
SMILES (Click to copy)
C1(OC)=C(O)C(OC)=C(C(=O)/C=C/C2C=CC3OCOC=3C=2)C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CECNS0002
PubChem CID
42607631

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 301.49
Topological Polar Surface Area 98.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 2.74
Molar Refractivity 88.81

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Updated at
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