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CHEBI:203575 - Iturin C3

Default Structure
ChEBI IDCHEBI:203575
ChEBI NameIturin C3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H77N11O15
Net Charge0
Average Mass1072.228
Monoisotopic Mass1071.56006
SMILESCC(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/C50H77N11O15/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-42(67)55-36(26-43(68)69)47(73)57-33(22-29-15-17-31(63)18-16-29)44(70)58-34(24-40(52)65)45(71)56-32(19-20-39(51)64)50(76)61-21-11-14-38(61)49(75)59-35(25-41(53)66)46(72)60-37(27-62)48(74)54-30/h15-18,28,30,32-38,62-63H,3-14,19-27H2,1-2H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,74)(H,55,67)(H,56,71)(H,57,73)(H,58,70)(H,59,75)(H,60,72)(H,68,69)/t30?,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyQUXLPJFBZHRAAF-NDXBOBJVSA-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 C3 (CHEBI:203575) 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-methyldodecyl)-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
78436161ChemSpider