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CHEBI:206957 - Bottromycin C2

ChEBI IDCHEBI:206957
ChEBI NameBottromycin C2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC43H64N8O7S
Net Charge0
Average Mass837.101
Monoisotopic Mass836.46187
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=NCC(=O)N2CCC(C)(C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1
InChIInChI=1S/C43H64N8O7S/c1-24(2)30-36(54)50-32(41(4,5)6)35(45-23-28(52)51-20-18-43(10,11)34(51)39(57)47-30)49-33(42(7,8)9)38(56)48-31(25(3)26-16-14-13-15-17-26)37(55)46-27(22-29(53)58-12)40-44-19-21-59-40/h13-17,19,21,24-25,27,30-34H,18,20,22-23H2,1-12H3,(H,45,49)(H,46,55)(H,47,57)(H,48,56)(H,50,54)/t25-,27+,30-,31-,32+,33+,34+/m0/s1
InChIKeyLPDKPBDXVBTVRR-MUFGDLCOSA-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)
Bottromycin C2 (CHEBI:206957) is a peptide (CHEBI:16670)
IUPAC Name 
methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S)-6-tert-butyl-13,13-dimethyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
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