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CHEBI:219075 - Chlorotyrobetaine

ChEBI IDCHEBI:219075
ChEBI NameChlorotyrobetaine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42ClN4O8
Net Charge+1
Average Mass622.139
Monoisotopic Mass621.26857
SMILESCC(C)C(O)C(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)c(Cl)c1)[N+](C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C30H41ClN4O8/c1-16(2)26(38)25(29(41)32-17(3)30(42)43)34-27(39)22(14-18-7-10-20(36)11-8-18)33-28(40)23(35(4,5)6)15-19-9-12-24(37)21(31)13-19/h7-13,16-17,22-23,25-26,38H,14-15H2,1-6H3,(H5-,32,33,34,36,37,39,40,41,42,43)/p+1/t17-,22-,23?,25?,26?/m0/s1
InChIKeyDJIZIWJIERJUPX-IIACXZLJSA-O
Species of MetaboliteComponentSourceComments
Streptomycesspecies NRRL WC-3773 (ncbitaxon:1463936) - PubMed (29510029)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Chlorotyrobetaine (CHEBI:219075) is a peptide (CHEBI:16670)
IUPAC Name 
[1-[[(2S)-1-[[1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(3-chloro-4-hydroxyphenyl)-1-oxopropan-2-yl]-trimethylazanium