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CHEBI:205231 - Iturin A-7

ChEBI IDCHEBI:205231
ChEBI NameIturin A-7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H78N12O14
Net Charge0
Average Mass1071.244
Monoisotopic Mass1070.57605
SMILESCCCCCCCCCCCCC[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)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1
InChIInChI=1S/C50H78N12O14/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-24-43(69)56-34(25-40(52)66)45(71)58-33(23-29-16-18-31(64)19-17-29)44(70)59-35(26-41(53)67)46(72)57-32(20-21-39(51)65)50(76)62-22-13-15-38(62)49(75)60-36(27-42(54)68)47(73)61-37(28-63)48(74)55-30/h16-19,30,32-38,63-64H,2-15,20-28H2,1H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33-,34+,35-,36-,37+,38+/m1/s1
InChIKeyNZQWPBDCMOEBJS-QOUWYBMRSA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - DOI (10.1016/s0040-4039(00)87534-6)
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 A-7 (CHEBI:205231) is a peptide (CHEBI:16670)
IUPAC Name 
3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
Manual XrefsDatabases
9248319ChemSpider