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
Classification
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
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
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