WHW

9S,13R-12-OXOPHYTODIENOIC ACID

Created:	2014-02-27
Last modified:	2015-03-04

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1 entries where WHW is found as a standalone ligand

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

2D diagram of WHW

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

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCCCCC1C=CC(=O)C1C\C=C/CC
SMILES	CACTVS	3.385	CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O
SMILES	OpenEye OEToolkits	1.7.6	CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
Canonical SMILES	CACTVS	3.385	CC\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC/C=C\C[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)/b7-3-/t15-,16+/m0/s1
InChIKey	InChI	1.03	PMTMAFAPLCGXGK-TTXFDSJOSA-N

Related Resource References

Resource Name	Reference
PubChem	14037063
ChEMBL	CHEMBL3120607

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