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CHEBI:200561 - Pepticinnamin E

ChEBI IDCHEBI:200561
ChEBI NamePepticinnamin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H54ClN5O10
Net Charge0
Average Mass908.449
Monoisotopic Mass907.35592
SMILESCC/C=C/Cc1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[C@](Cc1ccccc1)(C(=O)OC[C@H]1NC(=O)CNC1=O)N(C)C(=O)[C@H](Cc1ccc(OC)c(O)c1Cl)NC
InChIInChI=1S/C49H54ClN5O10/c1-5-6-8-15-33-16-11-12-17-34(33)21-25-41(57)53-37(26-31-18-22-36(56)23-19-31)45(60)49(28-32-13-9-7-10-14-32,48(63)65-30-39-46(61)52-29-42(58)54-39)55(3)47(62)38(51-2)27-35-20-24-40(64-4)44(59)43(35)50/h6-14,16-25,37-39,51,56,59H,5,15,26-30H2,1-4H3,(H,52,61)(H,53,57)(H,54,58)/b8-6+,25-21+/t37-,38+,39-,49-/m1/s1
InChIKeySGXHOALVNXPUDW-AZFZHSADSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (8468235)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pepticinnamin E (CHEBI:200561) is a peptide (CHEBI:16670)
IUPAC Name 
[(2R)-3,6-dioxopiperazin-2-yl]methyl (2R,4R)-2-benzyl-2-[[(2S)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-2-(methylamino)propanoyl]-methylamino]-5-(4-hydroxyphenyl)-3-oxo-4-[[(E)-3-[2-[(E)-pent-2-enyl]phenyl]prop-2-enoyl]amino]pentanoate
Manual XrefsDatabases
4948195ChemSpider