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CHEBI:208711 - Bacillopeptin B

ChEBI IDCHEBI:208711
ChEBI NameBacillopeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H74N10O16
Net Charge0
Average Mass1035.163
Monoisotopic Mass1034.52843
SMILESCC(C)CCCCCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIInChI=1S/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28?,30+,31-,32+,33-,34+,35-,40+/m1/s1
InChIKeyGVLISDGZEVBRHD-DMKJRJMVSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (7490214)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bacillopeptin B (CHEBI:208711) is a peptide (CHEBI:16670)
IUPAC Name 
3-[(3S,6R,9S,12S,15R,18R,21S)-15,21-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
Manual XrefsDatabases
8852910ChemSpider