Structure Database (LMSD)

Common Name
Bowdichione
Systematic Name
Synonyms
LM ID
LMPK12080050
Formula
C16H10O6
Exact Mass
Calculate m/z
298.04774
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GCAIEHBYLQNGAF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C(=O)C=C(OC)C(=O)C=3)C(=O)C=2C=C1

Other Databases

KEGG ID
C10202
CHEBI ID
3162
METABOLOMICS ID
FLICQUNS0001
PubChem CID
5281705

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 255.46
Topological Polar Surface Area 93.81
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 2.46
Molar Refractivity 77.34

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Updated at
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