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CHEBI:225102 - (2S)-2-[[(1S)-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

ChEBI IDCHEBI:225102
ChEBI Name(2S)-2-[[(1S)-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H41N7O8
Net Charge0
Average Mass639.710
Monoisotopic Mass639.30166
SMILESCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H]1CCN=C(N)N1)C(C)C
InChIInChI=1S/C31H41N7O8/c1-16(2)25(27(42)34-23(17(3)39)14-18-4-8-20(40)9-5-18)37-28(43)26(22-12-13-33-30(32)35-22)38-31(46)36-24(29(44)45)15-19-6-10-21(41)11-7-19/h4-11,16,22-26,40-41H,12-15H2,1-3H3,(H,34,42)(H,37,43)(H,44,45)(H3,32,33,35)(H2,36,38,46)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyFEGRPPREIYRYJD-LROMGURASA-N
Species of MetaboliteComponentSourceComments
Streptomyces mobaraensis (ncbitaxon:35621) - PubMed (32998509)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[[(1S)-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (CHEBI:225102) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[[(1S)-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid