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CHEBI:193932 - 4-[(2-{[4-({8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl}oxy)-3-methyl-4-oxobutan-2-yl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]-2-aminobutanoic acid

ChEBI IDCHEBI:193932
ChEBI Name4-[(2-{[4-({8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl}oxy)-3-methyl-4-oxobutan-2-yl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]-2-aminobutanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H39N3O13S
Net Charge0
Average Mass693.728
Monoisotopic Mass693.22036
SMILESCC(=O)OC(C)(C)C1Oc2ccc3ccc(=O)oc3c2C1OC(=O)C(C)C(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C31H39N3O13S/c1-14(15(2)48-13-19(28(40)33-12-22(37)38)34-21(36)10-8-18(32)29(41)42)30(43)46-26-24-20(44-27(26)31(4,5)47-16(3)35)9-6-17-7-11-23(39)45-25(17)24/h6-7,9,11,14-15,18-19,26-27H,8,10,12-13,32H2,1-5H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)
InChIKeyLLHPGDQRFQGQAO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
4-[(2-{[4-({8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl}oxy)-3-methyl-4-oxobutan-2-yl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]-2-aminobutanoic acid (CHEBI:193932) is a peptide (CHEBI:16670)
IUPAC Name 
5-[[3-[4-[[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl]oxy]-3-methyl-4-oxobutan-2-yl]sulanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid