Structure Database (LMSD)

Common Name
Visnagin
Systematic Name
Synonyms
LM ID
LMPK13110003
Status
Active
Exact Mass
Calculate m/z
230.05791
Formula
C13H10O4
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Benzopyranoids [PK1311]

String Representations

InChiKey (Click to copy)
NZVQLVGOZRELTG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C)OC=1C=C1OC=CC1=C2OC

References

Other Databases

KEGG ID
C09049
CHEBI ID
10002
PubChem CID
6716
Cayman ID
34140

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 183.00
Topological Polar Surface Area 52.58
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.76
Molar Refractivity 63.65

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Created at
-
Updated at
9th Jun 2022