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CHEBI:215705 - Berninamycin C

ChEBI IDCHEBI:215705
ChEBI NameBerninamycin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H48N14O14S
Net Charge0
Average Mass1077.063
Monoisotopic Mass1076.31951
SMILESC=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/C48H48N14O14S/c1-12-26-46-61-32(24(9)76-46)42(71)52-19(4)37(66)62-34(48(10,11)73)43(72)54-21(6)45-60-31(23(8)75-45)41(70)51-18(3)36(65)53-20(5)44-57-28(15-74-44)33-25(13-14-27(55-33)38(67)50-17(2)35(49)64)47-58-29(16-77-47)39(68)59-30(22(7)63)40(69)56-26/h12-16,22,30,34,63,73H,2-6H2,1,7-11H3,(H2,49,64)(H,50,67)(H,51,70)(H,52,71)(H,53,65)(H,54,72)(H,56,69)(H,59,68)(H,62,66)/b26-12-/t22-,30+,34-/m1/s1
InChIKeyOCCSIEQRVFOZHA-CBNFOARRSA-N
Species of MetaboliteComponentSourceComments
Streptomyces bernensis (ncbitaxon:1337893) - PubMed (7844041)
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 C (CHEBI:215705) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(14S,17Z,27S)-N-(3-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
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