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CHEBI:206083 - Bottromycin A2 acid

ChEBI IDCHEBI:206083
ChEBI NameBottromycin A2 acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H60N8O7S
Net Charge0
Average Mass809.047
Monoisotopic Mass808.43057
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C41H60N8O7S/c1-22(2)29-35(53)48-32(40(5,6)7)34(43-21-27(50)49-18-16-23(3)31(49)37(55)45-29)47-33(41(8,9)10)38(56)46-30(24(4)25-14-12-11-13-15-25)36(54)44-26(20-28(51)52)39-42-17-19-57-39/h11-15,17,19,22-24,26,29-33H,16,18,20-21H2,1-10H3,(H,43,47)(H,44,54)(H,45,55)(H,46,56)(H,48,53)(H,51,52)/t23-,24+,26-,29+,30+,31+,32-,33-/m1/s1
InChIKeyXNEHMJCUBKZYMV-CRJLVRDWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (5976517)
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 acid (CHEBI:206083) is a peptide (CHEBI:16670)
IUPAC Name 
(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)propanoic acid
Manual XrefsDatabases
26366160ChemSpider