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CHEBI:180603 - L-Alaninamide, glycyl-N-(2-mercaptoethyl)-, 2,2'-disulfide bis(trifluoroacetate)

ChEBI IDCHEBI:180603
ChEBI NameL-Alaninamide, glycyl-N-(2-mercaptoethyl)-, 2,2'-disulfide bis(trifluoroacetate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H28N6O4S2.2C2HF3O2
Net Charge0
Average Mass636.594
Monoisotopic Mass636.14707
SMILESC[C@H](NC(=O)CN)C(=O)NCCSSCCNC(=O)[C@H](C)NC(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H28N6O4S2.2C2HF3O2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16;2*3-2(4,5)1(6)7/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22);2*(H,6,7)/t9-,10-;;/m0../s1
InChIKeyNQPOLYPHFJZQSO-BZDVOYDHSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) pancreas (BTO:0000988) MetaboLights (MTBLS1925) Strain: PANC-1 cell [BCGO:0000122]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
L-Alaninamide, glycyl-N-(2-mercaptoethyl)-, 2,2'-disulfide bis(trifluoroacetate) (CHEBI:180603) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulanyl]ethyl]propanamide;2,2,2-triluoroacetic acid
Manual XrefsDatabases
4678235ChemSpider
Registry NumbersSources
CAS:117370-27-1ChemIDplus