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

Main

Classification

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

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