Structure Database (LMSD)

Common Name
Chrysophanol
Systematic Name
Synonyms
LM ID
LMPK13040006
Status
Active
Exact Mass
Calculate m/z
254.05791
Formula
C15H10O4
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Download as...
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]
Anthracenes and phenanthrenes [PK1304]

String Representations

InChiKey (Click to copy)
LQGUBLBATBMXHT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
SMILES (Click to copy)
C12C=C(C=C(O)C=1C(=O)C1=C(C=CC=C1O)C2=O)C

References

Other Databases

KEGG ID
C10315
HMDB ID
HMDB0030670
CHEBI ID
3687
PubChem CID
10208
Cayman ID
19870

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 223.22
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.18
Molar Refractivity 67.82

Admin

Created at
-
Updated at
-