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CHEBI:169826 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,5-dihydroxyphenyl)-2-hydroxy-1-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:169826
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,5-dihydroxyphenyl)-2-hydroxy-1-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31N3O11S
Net Charge0
Average Mass581.600
Monoisotopic Mass581.16793
SMILESCOc1ccc(C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)c2cc(O)cc(O)c2)cc1O
InChIInChI=1S/C25H31N3O11S/c1-39-19-4-2-12(8-18(19)31)23(22(35)13-6-14(29)9-15(30)7-13)40-11-17(24(36)27-10-21(33)34)28-20(32)5-3-16(26)25(37)38/h2,4,6-9,16-17,22-23,29-31,35H,3,5,10-11,26H2,1H3,(H,27,36)(H,28,32)(H,33,34)(H,37,38)
InChIKeyNIUSQZVXVRWWPA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,5-dihydroxyphenyl)-2-hydroxy-1-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:169826) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[2-(3,5-dihydroxyphenyl)-2-hydroxy-1-(3-hydroxy-4-methoxyphenyl)ethyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0134609HMDB