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CHEBI:226920 - Bacillopeptin B1

ChEBI IDCHEBI:226920
ChEBI NameBacillopeptin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H74N10O16
Net Charge0
Average Mass1035.163
Monoisotopic Mass1034.52843
SMILESCCCCCCCCCCCCC1CC(=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/c1-3-4-5-6-7-8-9-10-11-12-13-28-21-38(64)51-32(22-36(48)62)43(69)53-31(20-27-14-16-29(61)17-15-27)42(68)54-33(23-37(49)63)44(70)56-34(24-58)45(71)52-30(18-19-39(65)66)41(67)55-35(25-59)46(72)57-40(26(2)60)47(73)50-28/h14-17,26,28,30-35,40,58-61H,3-13,18-25H2,1-2H3,(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
InChIKeyUCDGUELTMAXEGK-GXRZUKSUSA-N
Species of MetaboliteComponentSourceComments
Bacillus amyloliquefaciens (ncbitaxon:1390) - PubMed (24064466)
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 B1 (CHEBI:226920) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3R,6S,9R,12R,15S,18S,21R)-15,21-bis(2-amino-2-oxoethyl)-25-dodecyl-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
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34981727ChemSpider