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CHEBI:211973 - Iturin F1

ChEBI IDCHEBI:211973
ChEBI NameIturin F1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H80N12O15
Net Charge0
Average Mass1101.270
Monoisotopic Mass1100.58661
SMILESCC(C)CCCCCCCCCCC[C@@H]1CC(=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)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1
InChIInChI=1S/C51H80N12O15/c1-28(2)12-10-8-6-4-3-5-7-9-11-13-30-21-44(71)57-35(23-41(53)68)46(73)59-34(20-29-14-16-31(65)17-15-29)45(72)60-36(24-42(54)69)47(74)58-33(18-19-40(52)67)51(78)63-26-32(66)22-39(63)50(77)61-37(25-43(55)70)48(75)62-38(27-64)49(76)56-30/h14-17,28,30,32-39,64-66H,3-13,18-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H2,55,70)(H,56,76)(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,61,77)(H,62,75)/t30-,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1
InChIKeyUFQYRXYRYVTWRS-YNBSXFTPSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (27049393)
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 F1 (CHEBI:211973) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,6R,9R,12S,16R,19S,22R,25S,27R)-6,12,22-tris(2-amino-2-oxoethyl)-27-hydroxy-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(12-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
58196767ChemSpider