Structure Database (LMSD)

Common Name
Azaleatin
Systematic Name
Synonyms
LM ID
LMPK12112546
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
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)
RJBAXROZAXAEEM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(OC)=C1

Other Databases

Wikipedia
Azaleatin
KEGG ID
C10022
CHEBI ID
2945
METABOLOMICS ID
FL5FBCNS0001
PubChem CID
5281604

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 255.99
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.19
Molar Refractivity 81.24

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Updated at
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