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CHEBI:185740 - Lyciumin C

ChEBI IDCHEBI:185740
ChEBI NameLyciumin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H59N9O12
Net Charge0
Average Mass978.073
Monoisotopic Mass977.42832
SMILESCOC(=O)[C@@H]1Cc2cn(c3ccccc23)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1
InChIInChI=1S/C50H59N9O12/c1-27(2)41-47(67)53-34(22-28-10-5-4-6-11-28)43(63)55-37(26-60)45(65)54-36(50(70)71-3)24-30-25-59(38-13-8-7-12-32(30)38)42(48(68)56-41)57-44(64)35(23-29-15-17-31(61)18-16-29)52-46(66)39-14-9-21-58(39)49(69)33-19-20-40(62)51-33/h4-8,10-13,15-18,25,27,33-37,39,41-42,60-61H,9,14,19-24,26H2,1-3H3,(H,51,62)(H,52,66)(H,53,67)(H,54,65)(H,55,63)(H,56,68)(H,57,64)/t33-,34-,35-,36-,37-,39-,41-,42+/m0/s1
InChIKeyHCCOYHQCWLIMRA-HDNCMCGHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Lyciumin C (CHEBI:185740) is a oligopeptide (CHEBI:25676)
IUPAC Name 
methyl (2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate
Manual XrefsDatabases
24712049ChemSpider