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CHEBI:199044 - Berninamycin A

ChEBI IDCHEBI:199044
ChEBI NameBerninamycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H51N15O15S
Net Charge0
Average Mass1146.126
Monoisotopic Mass1145.34098
SMILESC=C(NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1nc(oc1C)C(=C)NC(=O)[C@H](C(C)(C)O)NC(=O)C(=C)NC(=O)c1nc(oc1C)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c1csc-2n1)C(N)=O
InChIInChI=1S/C51H51N15O15S/c1-13-28-49-65-34(26(10)81-49)45(76)56-21(5)40(71)66-36(51(11,12)78)46(77)58-23(7)48-64-33(25(9)80-48)44(75)55-20(4)39(70)57-22(6)47-61-30(16-79-47)35-27(50-62-31(17-82-50)42(73)63-32(24(8)67)43(74)60-28)14-15-29(59-35)41(72)54-19(3)38(69)53-18(2)37(52)68/h13-17,24,32,36,67,78H,2-7H2,1,8-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,75)(H,56,76)(H,57,70)(H,58,77)(H,60,74)(H,63,73)(H,66,71)/b28-13-/t24-,32+,36-/m1/s1
InChIKeyCAFFHXXVDGAVPH-DKFXDEMXSA-N
Species of MetaboliteComponentSourceComments
Streptomyces bernensis (ncbitaxon:1337893) - PubMed (839013)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Berninamycin A (CHEBI:199044) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(14S,17Z,27S)-N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide
Manual XrefsDatabases
34992209ChemSpider