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

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5-hydroxyectoine

	Properties	Image
MNX_ID	MNXM10316
reference	chebi:85413
formula	C₆H₁₀N₂O₃
global charge	0
mol weight	158.157
InChIKey	KIIBBJKLKFTNQO-WHFBIAKZSA-N
InChI	InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
SMILES	CC1=[NH+][C@H](C(=O)[O-])[C@@H](O)CN1

MNX internals

InChI (mnx)	InChI=1/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
SMILES (mnx)	[CH3:1][C:3]1=[N:7][CH2:2][C@H:4]([OH:9])[C@@H:5]([C:6](=[O:10])[OH:11])[NH:8]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:85413 chebi:85413 KIIBBJKLKFTNQO-WHFBIAKZSA-N	5-hydroxyectoine (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate 5-hydroxyectoine zwitterion
kegg.compound:C16432 keggC:C16432 KIIBBJKLKFTNQO-WHFBIAKZSA-N	5-Hydroxyectoine
seed.compound:cpd15137 seedM:cpd15137 KIIBBJKLKFTNQO-WHFBIAKZSA-N	5-Hydroxyectoine (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate 5-hydroxyectoine
CHEBI:63524 chebi:63524 KIIBBJKLKFTNQO-WHFBIAKZSA-M	5-hydroxyectoinate (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate 5-hydroxyectoine anion 5-hydroxyectoine(1-) beta-hydroxyectoinate beta-hydroxyectoine(1-)
CHEBI:49432 chebi:49432 KIIBBJKLKFTNQO-WHFBIAKZSA-N	5-hydroxyectoine (4S,5S)-2-methyl-4-carboxy-5-hydroxy-3,4,5,6-tetrahydropyrimidine (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid (S,S)-2-methyl-5-hydroxy-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid 4-pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (4S,5S)- beta-hydroxyectoine hydroxyectoine
metacyc.compound:CPD-19755 metacycM:CPD-19755 KIIBBJKLKFTNQO-WHFBIAKZSA-N	5-hydroxyectoine (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate
keggC:M_C16432 seedM:M_cpd15137	secondary/obsolete/fantasy identifier