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

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5'-hydroxyomeprazole

	Properties	Image
MNX_ID	MNXM10267
reference	chebi:63840
formula	C₁₇H₁₉N₃O₄S
global charge	0
mol weight	361.423
InChIKey	CMZHQFXXAAIBKE-UHFFFAOYSA-N
InChI	InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
SMILES	COC1=CC2=C(C=C1)NC(S(=O)CC1=NC=C(CO)C(OC)=C1C)=N2

MNX internals

InChI (mnx)	InChI=1/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/t25?
SMILES (mnx)	[CH3:1][C:10]1=[C:16]([O:24][CH3:3])[C:11]([CH2:8][OH:21])=[CH:7][N:18]=[C:15]1[CH2:9][S:25]([C:17]1=[N:19][C:13]2=[C:14]([CH:6]=[C:12]([O:23][CH3:2])[CH:4]=[CH:5]2)[NH:20]1)=[O:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-211944 reactomeM:R-ALL-211944 CHEBI:63840 chebi:63840 CMZHQFXXAAIBKE-UHFFFAOYSA-N	5'-hydroxyomeprazole (4-methoxy-6-{[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol 5-Methoxy-2-(((4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole Hydroxyomeprazole
vmhM:5homeprazole vmhmetabolite:5homeprazole CMZHQFXXAAIBKE-UHFFFAOYSA-N	5 hydroxy omeprazole (4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol
hmdb:HMDB0014010 CMZHQFXXAAIBKE-UHFFFAOYSA-N	5-Hydroxyomeprazole (4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol 5-Hydroxy omeprazole 5-Hydroxymethylomeprazole 5-Methoxy-2-(((4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole 5-Methoxy-2-(((4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl)sulphinyl)-1H-benzimidazole Hydroxyomeprazole {4-methoxy-6-[(5-methoxy-3H-1,3-benzodiazol-2-ylsulfinyl)methyl]-5-methylpyridin-3-yl}methanol
bigg.metabolite:5homeprazole biggM:5homeprazole CMZHQFXXAAIBKE-UHFFFAOYSA-N	5homeprazole c
envipath:...e65400d9e217 envipathM:...e65400d9e217 CMZHQFXXAAIBKE-UHFFFAOYSA-N	compound 0054987
hmdb:HMDB14010 biggM:M_5homeprazole vmhM:M_5homeprazole	secondary/obsolete/fantasy identifier