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CHEBI:214743 - Bacillopeptin C

ChEBI IDCHEBI:214743
ChEBI NameBacillopeptin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H76N10O16
Net Charge0
Average Mass1049.190
Monoisotopic Mass1048.54408
SMILESCC(C)CCCCCCCCCCC1CC(=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/C48H76N10O16/c1-26(2)12-10-8-6-4-5-7-9-11-13-29-21-39(65)52-33(22-37(49)63)44(70)54-32(20-28-14-16-30(62)17-15-28)43(69)55-34(23-38(50)64)45(71)57-35(24-59)46(72)53-31(18-19-40(66)67)42(68)56-36(25-60)47(73)58-41(27(3)61)48(74)51-29/h14-17,26-27,29,31-36,41,59-62H,4-13,18-25H2,1-3H3,(H2,49,63)(H2,50,64)(H,51,74)(H,52,65)(H,53,72)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,73)(H,66,67)/t27-,29?,31+,32-,33+,34-,35+,36-,41+/m1/s1
InChIKeyDURIFQIRQRYIFB-ZMNPLNEVSA-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 C (CHEBI:214743) 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-(11-methyldodecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
Manual XrefsDatabases
8805278ChemSpider