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CHEBI:207609 - Bacillomycin D methyl ester

ChEBI IDCHEBI:207609
ChEBI NameBacillomycin D methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H78N10O15
Net Charge0
Average Mass1059.229
Monoisotopic Mass1058.56481
SMILESCCCCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(CCC(=O)OC)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1
InChIInChI=1S/C50H78N10O15/c1-4-5-6-7-8-9-10-11-12-13-15-31-25-41(66)54-35(26-39(51)64)46(70)56-34(24-30-17-19-32(63)20-18-30)45(69)57-36(27-40(52)65)50(74)60-23-14-16-38(60)48(72)55-33(21-22-42(67)75-3)44(68)58-37(28-61)47(71)59-43(29(2)62)49(73)53-31/h17-20,29,31,33-38,43,61-63H,4-16,21-28H2,1-3H3,(H2,51,64)(H2,52,65)(H,53,73)(H,54,66)(H,55,72)(H,56,70)(H,57,69)(H,58,68)(H,59,71)
InChIKeyKPCSNZFMYNUTLT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - DOI (10.1023/b:conc.0000018125.97867.ca)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bacillomycin D methyl ester (CHEBI:207609) is a peptide (CHEBI:16670)
IUPAC Name 
methyl 3-[3,9-bis(2-amino-2-oxoethyl)-13-dodecyl-16-(1-hydroxyethyl)-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoate
Manual XrefsDatabases
10480877ChemSpider