Structure Database (LMSD)

Common Name
Chrysophanic acid 9-anthrone
Systematic Name
Synonyms
LM ID
LMPK13040005
Formula
C15H12O3
Exact Mass
Calculate m/z
240.078645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

String Representations

InChiKey (Click to copy)
ZZBWSNKBZKPGAK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3
SMILES (Click to copy)
C12C=C(C=C(O)C=1C(=O)C1=C(C=CC=C1O)C2)C

Other Databases

KEGG ID
C10314
CHEBI ID
3686
PubChem CID
68111

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 217.07
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.54
Molar Refractivity 67.19

Admin

Created at
-
Updated at
-