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CHEBI:207098 - Bacillopeptin A

ChEBI IDCHEBI:207098
ChEBI NameBacillopeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H72N10O16
Net Charge0
Average Mass1021.136
Monoisotopic Mass1020.51278
SMILESCCCCCCCCCCCC1CC(=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/C46H72N10O16/c1-3-4-5-6-7-8-9-10-11-12-27-20-37(63)50-31(21-35(47)61)42(68)52-30(19-26-13-15-28(60)16-14-26)41(67)53-32(22-36(48)62)43(69)55-33(23-57)44(70)51-29(17-18-38(64)65)40(66)54-34(24-58)45(71)56-39(25(2)59)46(72)49-27/h13-16,25,27,29-34,39,57-60H,3-12,17-24H2,1-2H3,(H2,47,61)(H2,48,62)(H,49,72)(H,50,63)(H,51,70)(H,52,68)(H,53,67)(H,54,66)(H,55,69)(H,56,71)(H,64,65)/t25-,27?,29+,30-,31+,32-,33+,34-,39+/m1/s1
InChIKeyJWFQJTGXLDRHIF-MLDPLSMPSA-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 A (CHEBI:207098) 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]-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
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9978803ChemSpider