CHEBI:180731 - 2-amino-4-({2-[(1-carboxy-1-hydroxy-2-methylpropan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

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ChEBI Name 2-amino-4-({2-[(1-carboxy-1-hydroxy-2-methylpropan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
ChEBI ID CHEBI:180731
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C15H25N3O9S
Net Charge 0
Average Mass 423.440
Monoisotopic Mass 423.13115
InChI InChI=1S/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)
InChIKey NOXJCKDHKUDSOP-UHFFFAOYSA-N
SMILES S(C(C(O)C(O)=O)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133).
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-amino-4-({2-[(1-carboxy-1-hydroxy-2-methylpropan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:180731) is a peptide (CHEBI:16670)
IUPAC Name
2-amino-5-[[3-(1-carboxy-1-hydroxy-2-methylpropan-2-yl)sulanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual Xref Database
HMDB0128932 HMDB
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