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

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16-HpOTrE

	Properties	Image
MNX_ID	MNXM101468
reference	chebi:165789
formula	C₁₈H₃₀O₄
global charge	0
mol weight	310.434
InChIKey	RKSYUYCKHRVFNL-HSZHZUSHSA-N
InChI	InChI=1S/C18H30O4/c1-2-17(22-21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,13,15,17,21H,2,4,6-8,10,12,14,16H2,1H3,(H,19,20)/b5-3-,11-9+,15-13+
SMILES	CCC(/C=C/C=C/C/C=C\CCCCCCCC(=O)O)OO

MNX internals

InChI (mnx)	InChI=1/C18H30O4/c1-2-17(22-21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,13,15,17,21H,2,4,6-8,10,12,14,16H2,1H3,(H,19,20)/b5-3-,11-9+,15-13+/t17?
SMILES (mnx)	[CH3:1][CH2:2][CH:17](/[CH:15]=[CH:13]/[CH:11]=[CH:9]/[CH2:7]/[CH:5]=[CH:3]\[CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][C:18](=[O:19])[OH:20])[O:22][OH:21]

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:165789 chebi:165789 RKSYUYCKHRVFNL-HSZHZUSHSA-N	16-HpOTrE (9Z,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoic acid
lipidmaps:LMFA02000111 lipidmapsM:LMFA02000111 RKSYUYCKHRVFNL-HSZHZUSHSA-N	16-HpOTrE 16-hydroperoxy-9Z,12,14E-octadecatrienoic acid FA 18:3 O2