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CHEBI:184102 - S-(2-aminoethyl)isothiourea

ChEBI IDCHEBI:184102
ChEBI NameS-(2-aminoethyl)isothiourea
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H44N2O9
Net Charge0
Average Mass600.709
Monoisotopic Mass600.30468
SMILES[H][C@]12C[C@]3([H])[C@](O)([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)C[C@]2([H])[C@@]4(OC(=O)c5ccccc5NC(C)=O)CC[C@H](OC)[C@]23C1N(CC)C4
InChIInChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21+,22+,23-,24+,25+,27?,28-,29-,30+,31-,32+/m1/s1
InChIKeyXTSVKUJYTUPYRJ-HMLOAIDSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
S-(2-aminoethyl)isothiourea (CHEBI:184102) is a imidothiocarbamic ester (CHEBI:38914)
IUPAC Name 
2-aminoethyl carbamimidothioate
Manual XrefsDatabases
1959ChemSpider