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CHEBI:202006 - Bottromycin A2

ChEBI IDCHEBI:202006
ChEBI NameBottromycin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H62N8O7S
Net Charge0
Average Mass823.074
Monoisotopic Mass822.44622
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=NCC(=O)N2CC[C@@H](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/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
InChIKeyKSIZLOPUXFSFNR-XZNJZDOZSA-N
Species of MetaboliteComponentSourceComments
Streptomyces bottropensis (ncbitaxon:42235) - PubMed (6072278)
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 A2 (CHEBI:202006) is a peptide (CHEBI:16670)
IUPAC Name 
methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-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
Manual XrefsDatabases
26365309ChemSpider
MQHPDBeChem