Structure Database (LMSD)

O OH OH OH HO OH O O
Common Name
Corniculatusin
Systematic Name
Synonyms
LM ID
LMPK12113234
Formula
C16H12O8
Exact Mass
Calculate m/z
332.05322
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
ZASFHSAGASJGRN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

KEGG ID
C04527
CHEBI ID
28018
METABOLOMICS ID
FL5FFCNS0004
PubChem CID
5280695

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 264.78
Topological Polar Surface Area 140.59
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.90
Molar Refractivity 82.90

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Updated at
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