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CHEBI:185537 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,6-dihydroxy-2-methoxyphenyl}-3-hydroxy-2-methylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:185537
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,6-dihydroxy-2-methoxyphenyl}-3-hydroxy-2-methylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H39N3O13S
Net Charge0
Average Mass681.717
Monoisotopic Mass681.22036
SMILESCOc1c(CC(=O)c2ccc(O)cc2O)c(O)cc(O)c1CC(O)C(C)(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)
InChIKeySFIKZZCPVYVTQP-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)
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,6-dihydroxy-2-methoxyphenyl}-3-hydroxy-2-methylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185537) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[4-[3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0125481HMDB