CHEBI:206399 - Aeruginosin DA642A

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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 DA642A
ChEBI ID CHEBI:206399
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H43ClN6O6
Net Charge 0
Average Mass 643.180
Monoisotopic Mass 642.29326
InChI InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28-/m0/s1
InChIKey LNFDGLKYPWLQGX-CFWNRGJUSA-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)CC4=CC=CC=C4
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) 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 DA642A (CHEBI:206399) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,3aS,6R,7aS)-1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual Xref Database
31130290 ChemSpider
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