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

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AK-toxin I

	Properties	Image
MNX_ID	MNXM40481
reference	chebi:80727
formula	C₂₃H₂₇NO₆
global charge	0
mol weight	413.47
InChIKey	HGSOUJPIFSDBKJ-OUYMFVGOSA-N
InChI	InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+
SMILES	CC(=O)NC(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(C)CO1)C(C)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+/t16?,19?,21?,23?
SMILES (mnx)	[CH3:1][CH:16]([C:18]1=[CH:11][CH:7]=[CH:6][CH:8]=[CH:12]1)[CH:21]([C:22](=[O:28])[O:30][CH:19](/[CH:13]=[CH:9]/[CH:4]=[CH:5]\[CH:10]=[CH:14]\[C:20](=[O:26])[OH:27])[C:23]1([CH3:3])[CH2:15][O:29]1)[N:24]=[C:17]([CH3:2])[OH:25]

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
seed.compound:cpd17129 seedM:cpd17129 CHEBI:80727 chebi:80727 kegg.compound:C16787 keggC:C16787 HGSOUJPIFSDBKJ-OUYMFVGOSA-M HGSOUJPIFSDBKJ-OUYMFVGOSA-N	AK-toxin I
hmdb:HMDB0030401 HGSOUJPIFSDBKJ-OUYMFVGOSA-N	AK toxin I (2E,4Z,6E)-8-[(2-acetamido-3-phenylbutanoyl)oxy]-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid AK-toxin I N-Acetyl-b-methyl-L-phenylalanine 7-carboxy-1-(2-methyloxiranyl)-2,4,6-heptatrienyl ester, 9ci
hmdb:HMDB30401 keggC:M_C16787 seedM:M_cpd17129	secondary/obsolete/fantasy identifier