EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:211934 - Phe+CO[Lys+Val+Leu+MeHty+MetO]

ChEBI IDCHEBI:211934
ChEBI NamePhe+CO[Lys+Val+Leu+MeHty+MetO]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H65N7O10S
Net Charge0
Average Mass884.110
Monoisotopic Mass883.45136
SMILESCC(C)CC1NC(=O)[C@H](C(C)C)NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCS(C)=O)N(C)C(=O)C(CCc2ccc(O)cc2)N(C)C1=O
InChIInChI=1S/C44H65N7O10S/c1-27(2)25-33-41(56)51(6)36(21-18-29-16-19-31(52)20-17-29)42(57)50(5)35(22-24-62(7)61)39(54)45-23-12-11-15-32(38(53)49-37(28(3)4)40(55)46-33)47-44(60)48-34(43(58)59)26-30-13-9-8-10-14-30/h8-10,13-14,16-17,19-20,27-28,32-37,52H,11-12,15,18,21-26H2,1-7H3,(H,45,54)(H,46,55)(H,49,53)(H,58,59)(H2,47,48,60)/t32?,33?,34?,35?,36?,37-,62?/m0/s1
InChIKeyMEFKVASVBPEKPK-JCXQSWMKSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Phe+CO[Lys+Val+Leu+MeHty+MetO] (CHEBI:211934) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[(12S)-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-9-(2-methylpropyl)-3-(2-methylsulinylethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Manual XrefsDatabases
78445642ChemSpider