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CHEBI:216701 - Subtulene A

ChEBI IDCHEBI:216701
ChEBI NameSubtulene A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H74N12O14
Net Charge0
Average Mass1055.201
Monoisotopic Mass1054.54475
SMILESCC(C)CCC/C=C/CCCCC1CC(=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(CC(N)=O)C(=O)NC(CO)C(=O)N1
InChIInChI=1S/C49H74N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h3-4,14-17,27,29,31-37,62-63H,5-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/b4-3+
InChIKeyKTLOMBRAILHREE-ONEGZZNKSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (20541548)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Subtulene A (CHEBI:216701) is a peptide (CHEBI:16670)
IUPAC Name 
3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-[(E)-10-methylundec-5-enyl]-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
78444311ChemSpider