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CHEBI:204404 - Mixirin A

ChEBI IDCHEBI:204404
ChEBI NameMixirin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H74N12O14
Net Charge0
Average Mass1043.190
Monoisotopic Mass1042.54475
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](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1
InChIInChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28?,30-,31+,32-,33-,34-,35-,36+/m0/s1
InChIKeyQPLUQODTAQYAFC-XHLBOPMQSA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - PubMed (15305011)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mixirin A (CHEBI:204404) is a peptide (CHEBI:16670)
IUPAC Name 
3-[(3S,6S,9S,12S,15R,18S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,24-octaoxo-22-undecyl-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide
Manual XrefsDatabases
10191805ChemSpider