OPD

9R,13R-12-OXOPHYTODIENOIC ACID

Created:	2001-04-06
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where OPD is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	0

2D diagram of OPD

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	9R,13R-12-OXOPHYTODIENOIC ACID
Synonyms	9R,13R-OPDA
Systematic Name (OpenEye OEToolkits)	8-[(1R,5R)-4-oxo-5-pent-2-enyl-1-cyclopent-2-enyl]octanoic acid
Formula	C₁₈ H₂₈ O₃
Molecular Weight	292.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C=CC(CCCCCCCC(=O)O)C1C/C=C/CC
SMILES	CACTVS	3.341	CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O
SMILES	OpenEye OEToolkits	1.5.0	CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
Canonical SMILES	CACTVS	3.341	CCC=CC[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCC=CC[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/t15-,16-/m1/s1
InChIKey	InChI	1.03	PMTMAFAPLCGXGK-HZPDHXFCSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB03007
Name	9r,13r-Opda
Groups	experimental
Synonyms	9r,13r-Opda

Related Resource References

Resource Name	Reference
PubChem	656750

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.