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

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L-ectoine

	Properties	Image
MNX_ID	MNXM1101175
reference	chebi:58515
formula	C₆H₁₀N₂O₂
global charge	0
mol weight	142.158
InChIKey	WQXNXVUDBPYKBA-YFKPBYRVSA-N
InChI	InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
SMILES	CC1=[NH+][C@H](C(=O)[O-])CCN1

MNX internals

InChI (mnx)	InChI=1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
SMILES (mnx)	[CH3:1][C:4]1=[N:7][CH2:3][CH2:2][C@@H:5]([C:6](=[O:9])[OH:10])[NH:8]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	6

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58515 chebi:58515 WQXNXVUDBPYKBA-YFKPBYRVSA-N	L-ectoine (6S)-2-methyl-3,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate ectoine zwitterion
hmdb:HMDB0240650 WQXNXVUDBPYKBA-YFKPBYRVSA-N	Ectoine (+)-1,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylate (+)-1,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid (4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate (4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid (4S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid (4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid (S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid 1,4,5,6-tetrahydro-2-Methyl-4-pyrimidinecarboxylic acid Ectoin L-Ectoine Pyrostatin B Pyrostatine B ectoine
kegg.compound:C06231 keggC:C06231 WQXNXVUDBPYKBA-YFKPBYRVSA-N	Ectoine (4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate L-Ectoine
seed.compound:cpd03727 seedM:cpd03727 WQXNXVUDBPYKBA-YFKPBYRVSA-N	Ectoine 1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid L-Ectoine ectoine
bigg.metabolite:ecto__L biggM:ecto__L WQXNXVUDBPYKBA-YFKPBYRVSA-N	L Ectoine
CHEBI:63475 chebi:63475 WQXNXVUDBPYKBA-YFKPBYRVSA-M	ectoinate (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate ectoine anion ectoine(1-)
CHEBI:27592 chebi:27592 WQXNXVUDBPYKBA-YFKPBYRVSA-N	ectoine (+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid Ectoine L-Ectoine L-ectoine
metacyc.compound:ECTOINE metacycM:ECTOINE WQXNXVUDBPYKBA-YFKPBYRVSA-N	ectoine 1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid
chebi:23898 chebi:4756 chebi:49406 biggM:M_ecto__L keggC:M_C06231 seedM:M_cpd03727	secondary/obsolete/fantasy identifier