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CHEBI:184862 - 4-[(2-{[4-({8-[2-(acetyloxy)-1-hydroxypropan-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:184862
ChEBI Name4-[(2-{[4-({8-[2-(acetyloxy)-1-hydroxypropan-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
FormulaC31H39N3O14S
Net Charge0
Average Mass709.727
Monoisotopic Mass709.21527
SMILESCC(=O)OC(C)(CO)C1Oc2ccc3ccc(=O)oc3c2C1OC(=O)C(C)C(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)
InChIKeyUSGIWPWJPGCXRJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
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)-1-hydroxypropan-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:184862) is a peptide (CHEBI:16670)
IUPAC Name 
5-[[3-[4-[[8-(2-acetyloxy-1-hydroxypropan-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
Manual XrefsDatabases
HMDB0129106HMDB