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CHEBI:200905 - Iturin C4

ChEBI IDCHEBI:200905
ChEBI NameIturin C4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H79N11O15
Net Charge0
Average Mass1086.255
Monoisotopic Mass1085.57571
SMILESCCC(C)CCCCCCCCCCC1CC(=O)N[C@@H](CC(=O)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)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1
InChIInChI=1S/C51H79N11O15/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-43(68)56-37(27-44(69)70)48(74)58-34(23-30-16-18-32(64)19-17-30)45(71)59-35(25-41(53)66)46(72)57-33(20-21-40(52)65)51(77)62-22-12-15-39(62)50(76)60-36(26-42(54)67)47(73)61-38(28-63)49(75)55-31/h16-19,29,31,33-39,63-64H,3-15,20-28H2,1-2H3,(H2,52,65)(H2,53,66)(H2,54,67)(H,55,75)(H,56,68)(H,57,72)(H,58,74)(H,59,71)(H,60,76)(H,61,73)(H,69,70)/t29?,31?,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyCGQYYXNSWBOOCW-PAZQNPLYSA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - PubMed (7730157)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Iturin C4 (CHEBI:200905) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[(3S,6S,9S,12S,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(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-12-yl]acetic acid
Manual XrefsDatabases
78436154ChemSpider