CHEBI:175924 - Purothionin AII

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ChEBI Name Purothionin AII
ChEBI ID CHEBI:175924
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H36N2O9
Net Charge 0
Average Mass 520.579
Monoisotopic Mass 520.24208
InChI InChI=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
InChIKey PVEVXUMVNWSNIG-PDPGNHKXSA-N
SMILES O([C@@H]1[C@@H](CCCC)C(O[C@@H]([C@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)C(O[C@H]1C)=O)C)=O)C(=O)CC(C)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 Xrefs Databases
215110 ChemSpider
HMDB0039001 HMDB
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Registry Number Type Source
116095-17-1 CAS Registry Number ChemIDplus