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CHEBI:219538 - Mycosubtilin D

ChEBI IDCHEBI:219538
ChEBI NameMycosubtilin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H80N12O14
Net Charge0
Average Mass1085.271
Monoisotopic Mass1084.59170
SMILESCCC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)N1
InChIInChI=1S/C51H80N12O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)47(73)59-34(23-30-16-18-32(65)19-17-30)46(72)60-37(27-43(55)69)48(74)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)62-38(28-64)49(75)61-36(26-42(54)68)45(71)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,72)(H,61,75)(H,62,76)
InChIKeyOYRWKQXLYIUUSC-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (3089996)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mycosubtilin D (CHEBI:219538) is a peptide (CHEBI:16670)
IUPAC Name 
3-[6,12,19-tris(2-amino-2-oxoethyl)-22-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
Manual XrefsDatabases
78444523ChemSpider