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CHEBI:225113 - (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-phenylpropanoic acid

ChEBI IDCHEBI:225113
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-phenylpropanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H41N7O7
Net Charge0
Average Mass623.711
Monoisotopic Mass623.30675
SMILESCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCN=C(N)N1)C(C)C
InChIInChI=1S/C31H41N7O7/c1-17(2)25(27(41)34-23(18(3)39)15-20-9-11-21(40)12-10-20)37-28(42)26(22-13-14-33-30(32)35-22)38-31(45)36-24(29(43)44)16-19-7-5-4-6-8-19/h4-12,17,22-26,40H,13-16H2,1-3H3,(H,34,41)(H,37,42)(H,43,44)(H3,32,33,35)(H2,36,38,45)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyMYCXJSORBVEUTE-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-phenylpropanoic acid (CHEBI:225113) 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-phenylpropanoic acid