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CHEBI:168705 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,4,6-tetrahydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:168705
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,4,6-tetrahydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H27N3O12S
Net Charge0
Average Mass593.567
Monoisotopic Mass593.13154
SMILESNC(CCC(=O)NC(CSc1c(O)c(O)c(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C25H27N3O12S/c26-13(25(39)40)6-8-16(31)28-14(24(38)27-9-17(32)33)10-41-23-20(35)18(19(34)21(36)22(23)37)15(30)7-3-11-1-4-12(29)5-2-11/h1-5,7,13-14,29,34-37H,6,8-10,26H2,(H,27,38)(H,28,31)(H,32,33)(H,39,40)/b7-3+
InChIKeyBBQSCWJFXGSQHB-XVNBXDOJSA-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-({2,3,4,6-tetrahydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:168705) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[2,3,4,6-tetrahydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]sulanylpropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0126628HMDB
74851958ChemSpider