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CHEBI:211940 - Ile+CO[Lys+Val+Hph+MeHty+AcSer]

ChEBI IDCHEBI:211940
ChEBI NameIle+CO[Lys+Val+Hph+MeHty+AcSer]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H67N7O9S
Net Charge0
Average Mass882.138
Monoisotopic Mass881.47210
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCSC)N(C)C(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIInChI=1S/C45H67N7O9S/c1-8-29(4)38(44(59)60)50-45(61)48-33-16-12-13-26-46-40(55)35(25-27-62-7)51(5)43(58)36(24-20-31-17-21-32(53)22-18-31)52(6)42(57)34(23-19-30-14-10-9-11-15-30)47-41(56)37(28(2)3)49-39(33)54/h9-11,14-15,17-18,21-22,28-29,33-38,53H,8,12-13,16,19-20,23-27H2,1-7H3,(H,46,55)(H,47,56)(H,49,54)(H,59,60)(H2,48,50,61)/t29?,33?,34?,35?,36?,37-,38?/m0/s1
InChIKeyLMUYCADAZNMKRY-WRDMULILSA-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)
Ile+CO[Lys+Val+Hph+MeHty+AcSer] (CHEBI:211940) is a cyclic peptide (CHEBI:23449)
IUPAC Names 
2-[[(12S)-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-3-(2-methylsulanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
2-[[3-acetyloxy-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
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78445643ChemSpider
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