CHEBI:225826 - Aeruginosin IN608

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Aeruginosin IN608
ChEBI ID CHEBI:225826
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H45ClN6O6
Net Charge 0
Average Mass 609.170
Monoisotopic Mass 608.30891
InChI InChI=1S/C29H45ClN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1
InChIKey ZJNOSDFPXZTAGG-JDAMQYKPSA-N
SMILES ClC1=C(O)C=CC(=C1)C[C@@H](O)C(=O)N[C@@H](C(=O)N2[C@@H]3[C@@H](CC[C@H](C3)O)C[C@H]2C(=O)NCCCCN=C(N)N)CC(C)C
Metabolite of Species Details
Microcystis (NCBI:txid1125) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Aeruginosin IN608 (CHEBI:225826) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,3aS,6R,7aS)-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual Xref Database
29784803 ChemSpider
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