Structure Database (LMSD)
Common Name
Chromomoric acid
Systematic Name
8-[5-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
Synonyms
- 15(Z)-12-oxo,13-hydroxy-10,15-phytodienoic acid
LM ID
LMFA02010024
Formula
Exact Mass
Calculate m/z
308.19876
Sum Composition
Status
Active
3D model of Chromomoric acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JTVFMTUJWPGXRA-OQFOIZHKSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-3-9-14-18(22)15(12-13-16(18)19)10-7-5-4-6-8-11-17(20)21/h3,9,12-13,15,22H,2,4-8,10-11,14H2,1H3,(H,20,21)/b9-3-
SMILES (Click to copy)
C(CCCCCCC(=O)O)C1C=CC(=O)C1(O)C/C=C\CC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Chromolaena morii
(#1745037)
Magnoliopsida
(#3398)
Prostaglandin-like fatty acid derivative from Chromolaena morii,
Phytochemistry, 1981
Phytochemistry, 1981
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
332.20
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.93
Molar Refractivity
87.10
Admin
Created at
1st Mar 2023
Updated at
1st Mar 2023