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CHEBI:169765 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:169765
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H29N3O11S
Net Charge0
Average Mass531.540
Monoisotopic Mass531.15228
SMILESCOc1c(C(CC=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)cc(O)c(O)c1OC
InChIInChI=1S/C21H29N3O11S/c1-34-18-10(7-13(26)17(30)19(18)35-2)14(5-6-25)36-9-12(20(31)23-8-16(28)29)24-15(27)4-3-11(22)21(32)33/h6-7,11-12,14,26,30H,3-5,8-9,22H2,1-2H3,(H,23,31)(H,24,27)(H,28,29)(H,32,33)
InChIKeyNGBOHVUZPSQBPZ-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-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:169765) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0128696HMDB