CHEBI:227735 - Aeruginosin KT650

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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 KT650
ChEBI ID CHEBI:227735
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H46N6O7
Net Charge 0
Average Mass 650.777
Monoisotopic Mass 650.34280
InChI InChI=1S/C34H46N6O7/c1-21(41)47-30(18-23-9-12-25(42)13-10-23)32(45)39-27(17-22-7-3-2-4-8-22)33(46)40-28-20-26(43)14-11-24(28)19-29(40)31(44)37-15-5-6-16-38-34(35)36/h2-4,7-10,12-13,24,26-30,42-43H,5-6,11,14-20H2,1H3,(H,37,44)(H,39,45)(H4,35,36,38)/t24-,26-,27-,28-,29-,30-/m1/s1
InChIKey HUKJPWVQXNHUJQ-HMDGCWDXSA-N
SMILES O=C(NCCCCN=C(N)N)[C@@H]1N(C(=O)[C@H](NC(=O)[C@H](OC(=O)C)CC2=CC=C(O)C=C2)CC3=CC=CC=C3)[C@@H]4C[C@H](O)CC[C@@H]4C1
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 KT650 (CHEBI:227735) is a dipeptide (CHEBI:46761)
IUPAC Name
[(2R)-1-[[(2R)-1-[(2R,3aR,6R,7aR)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
Manual Xref Database
28530096 ChemSpider
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