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CHEBI:180793 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3,4-dihydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:180793
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3,4-dihydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H31N3O12S
Net Charge0
Average Mass609.610
Monoisotopic Mass609.16284
SMILESCC(O)(CO)C(COc1c2ccoc2cc2oc(=O)ccc12)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)
InChIKeyKXNLZNOIXDNFLE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) Article
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-{[3,4-dihydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:180793) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[3,4-dihydroxy-3-methyl-1-(7-oxouro[3,2-g]chromen-4-yl)oxybutan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0129426HMDB