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CHEBI:169452 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:169452
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42N4O12S
Net Charge0
Average Mass694.760
Monoisotopic Mass694.25199
SMILESCOc1ccc(CCNC(=O)C(O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H42N4O12S/c1-44-21-8-5-17(13-23(21)46-3)11-12-33-30(41)27(39)28(18-6-9-22(45-2)24(14-18)47-4)48-16-20(29(40)34-15-26(37)38)35-25(36)10-7-19(32)31(42)43/h5-6,8-9,13-14,19-20,27-28,39H,7,10-12,15-16,32H2,1-4H3,(H,33,41)(H,34,40)(H,35,36)(H,37,38)(H,42,43)
InChIKeyHQUACRIPBQSMEK-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-(3,4-dimethoxyphenyl)-2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:169452) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxy-3-oxopropyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0135490HMDB