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

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hercynine

	Properties	Image
MNX_ID	MNXM2541
reference	chebi:15781
formula	C₉H₁₅N₃O₂
global charge	0
mol weight	197.238
InChIKey	GPPYTCRVKHULJH-QMMMGPOBSA-N
InChI	InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1
SMILES	C[N+](C)(C)[C@@H](CC1=CNC=N1)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1
SMILES (mnx)	[CH3:1][N+:12]([CH3:2])([CH3:3])[C@@H:8]([CH2:4][C:7]1=[CH:5][N:10]=[CH:6][NH:11]1)[C:9](=[O:13])[O-:14]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:15781 chebi:15781 GPPYTCRVKHULJH-QMMMGPOBSA-N	hercynine (2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate (S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt Hercynine N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine
sabiork.compound:7992 sabiorkM:7992 kegg.compound:C05575 keggC:C05575 GPPYTCRVKHULJH-QMMMGPOBSA-N GPPYTCRVKHULJH-QMMMGPOBSA-O	Hercynine Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine
seed.compound:cpd03305 seedM:cpd03305 GPPYTCRVKHULJH-QMMMGPOBSA-N	Hercynine Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine Nalpha,Nalpha,Nalpha-trimethyl-L-histidine hercynine n(alpha),n(alpha),n(alpha)-trimethyl-L-histidine
CHEBI:67049 chebi:67049 GPPYTCRVKHULJH-QMMMGPOBSA-O	N(alpha),N(alpha),N(alpha)-trimethyl-L-histidinium(1+) (1S)-1-carboxy-2-(1H-imidazol-4-yl)-N,N,N-trimethylethanaminium Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine
vmhM:nananatmhis vmhmetabolite:nananatmhis GPPYTCRVKHULJH-QMMMGPOBSA-N	Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine
metacyc.compound:CPD-15280 metacycM:CPD-15280 GPPYTCRVKHULJH-QMMMGPOBSA-N	hercynine Nalpha,Nalpha,Nalpha-trimethyl-L-histidine
chebi:12673 chebi:21909 chebi:7460 keggC:M_C05575 seedM:M_cpd03305 vmhM:M_nananatmhis	secondary/obsolete/fantasy identifier