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

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Samixogrel

	Properties	Image
MNX_ID	MNXM1512277
reference	hmdb:HMDB0257475
formula	C₂₅H₂₅ClN₂O₄S
global charge	0
mol weight	485.005
InChIKey	LGHLGTHRJNIRCA-UHFFFAOYSA-N
InChI	InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)
SMILES	O=C(O)CCCC=C(C1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CN=CC=C1

MNX internals

InChI (mnx)	InChI=1/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5?
SMILES (mnx)	[CH2:1]([CH2:2][CH2:6][C:25](=[O:29])[OH:30])[CH:5]=[C:24]([C:20]1=[CH:10][CH:8]=[C:19]([CH2:15][CH2:17][NH:28][S:33]([C:23]2=[CH:14][CH:12]=[C:22]([Cl:26])[CH:11]=[CH:13]2)(=[O:31])=[O:32])[CH:7]=[CH:9]1)[C:21]1=[CH:18][N:27]=[CH:16][CH:3]=[CH:4]1

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
hmdb:HMDB0257475 LGHLGTHRJNIRCA-UHFFFAOYSA-N	Samixogrel 6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoate 6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid 6-{4-[2-(4-chlorobenzenesulphonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoate 6-{4-[2-(4-chlorobenzenesulphonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid