Structure Database (LMSD)

Common Name
Annulatin
Systematic Name
Synonyms
LM ID
LMPK12112779
Formula
C16H12O8
Exact Mass
Calculate m/z
332.05322
Status
Curated
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)
XWTLYULBWZQAAZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
193268
METABOLOMICS ID
FL5FDGNS0001
PubChem CID
44259709

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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