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CHEBI:175924 - Purothionin AII

ChEBI IDCHEBI:175924
ChEBI NamePurothionin AII
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36N2O9
Net Charge0
Average Mass520.579
Monoisotopic Mass520.24208
SMILESCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1
InChIKeyPVEVXUMVNWSNIG-PDPGNHKXSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Purothionin AII (CHEBI:175924) is a amidobenzoic acid (CHEBI:48470)
IUPAC Name 
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-ormamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
Manual XrefsDatabases
215110ChemSpider
HMDB0039001HMDB
Registry NumbersSources
CAS:116095-17-1ChemIDplus