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CHEBI:185053 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:185053
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H39N3O12S
Net Charge0
Average Mass713.762
Monoisotopic Mass713.22544
SMILESCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)C(C)(C)O2
InChIInChI=1S/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(23)25-29(24)49-34(3,4)31(44)30(25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,30-31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)
InChIKeyMLVBCIFNXKVGLC-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-6-(2-methylpropanoyl)-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185053) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0126106HMDB