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CHEBI:184602 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5,9-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:184602
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5,9-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H33N3O11S
Net Charge0
Average Mass643.671
Monoisotopic Mass643.18358
SMILESCC1(C)Oc2cc(O)c3c(-c4ccccc4)cc(=O)oc3c2C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C1O
InChIInChI=1S/C30H33N3O11S/c1-30(2)27(39)26(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)24-19(44-30)11-18(34)23-15(10-22(38)43-25(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,26-27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)
InChIKeyUQNARJCUQNRRRL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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-({5,9-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:184602) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[(5,9-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)sulanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0126127HMDB