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CHEBI:185196 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:185196
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H37N3O17S
Net Charge0
Average Mass755.708
Monoisotopic Mass755.18437
SMILESNC(CCC(=O)NC(CSc1c(O)c(O)c(OC2OC(CO)C(O)C(O)C2O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C31H37N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/b7-3+
InChIKeyICWJQDJRTZIBJX-XVNBXDOJSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185196) is a flavonoids (CHEBI:72544)
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185196) is a glycoside (CHEBI:24400)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[2,3,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulanylpropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0126624HMDB