EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:190780 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[9-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:190780
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[9-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H35N3O12S
Net Charge0
Average Mass673.697
Monoisotopic Mass673.19414
SMILESCOc1ccc(-c2cc3ccc4c(c3oc2=O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)C(C)(C)O4)c(O)c1
InChIInChI=1S/C31H35N3O12S/c1-31(2)27(39)26(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)24-21(46-31)8-4-14-10-17(30(43)45-25(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,26-27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)
InChIKeyJCLRTFXIZXKXBE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
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-{[9-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:190780) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[[9-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-10-yl]sulanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0135734HMDB