MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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trinexapac

	Properties	Image
MNX_ID	MNXM161924
reference	chebi:83454
formula	C₁₁H₁₂O₅
global charge	0
mol weight	224.212
InChIKey	DFFWZNDCNBOKDI-KTKRTIGZSA-N
InChI	InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
SMILES	O=C1CC(C(=O)O)CC(=O)C1=C(O)C1CC1

MNX internals

InChI (mnx)	InChI=1/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9?/t6?
SMILES (mnx)	[CH2:1]1[CH2:2][CH:5]1[C:10](=[C:9]1[C:7](=[O:12])[CH2:3][CH:6]([C:11](=[O:15])[OH:16])[CH2:4][C:8]1=[O:13])[OH:14]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:83454 chebi:83454 DFFWZNDCNBOKDI-KTKRTIGZSA-N	trinexapac (RS)-4-cyclopropyl(hydroxy)methylene-3,5-dioxocyclohexanecarboxylic acid 4-(cyclopropylhydroxymethylene)-3,5-dioxocyclohexanecarboxylic acid 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexanecarboxylic acid cimectacarb cimetacarb
envipath:...0347ac0a15d4 envipathM:...0347ac0a15d4 envipath:...17f5e19a202c envipathM:...17f5e19a202c DFFWZNDCNBOKDI-KTKRTIGZSA-N	Spike compound 0000053
envipath:...02561f1ceef2 envipathM:...02561f1ceef2 envipath:...7ce3fc537c1d envipathM:...7ce3fc537c1d DFFWZNDCNBOKDI-KTKRTIGZSA-N	Spike compound 0000069
envipath:...5cb49f78b780 envipathM:...5cb49f78b780 envipath:...c75ad0966f9f envipathM:...c75ad0966f9f DFFWZNDCNBOKDI-KTKRTIGZSA-N	Spike compound 0000629
envipath:...d8f3aefb0ff9 envipathM:...d8f3aefb0ff9 envipath:...d662fc28e94f envipathM:...d662fc28e94f DFFWZNDCNBOKDI-KTKRTIGZSA-N	Spike compound 0000662
envipath:...7aab418fa970 envipathM:...7aab418fa970 envipath:...ca139fffbd29 envipathM:...ca139fffbd29 DFFWZNDCNBOKDI-KTKRTIGZSA-N	Trinexapac-acid