CHEBI:205274 - Aeruginoside 126B

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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 Aeruginoside 126B
ChEBI ID CHEBI:205274
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H54N6O9
Net Charge 0
Average Mass 690.839
Monoisotopic Mass 690.39523
InChI InChI=1S/C34H54N6O9/c1-19(2)14-23(39-31(46)26(41)15-20-8-4-3-5-9-20)32(47)40-24-17-22(49-33-29(44)28(43)27(42)18-48-33)11-10-21(24)16-25(40)30(45)37-12-6-7-13-38-34(35)36/h3-5,8-9,19,21-29,33,41-44H,6-7,10-18H2,1-2H3,(H,37,45)(H,39,46)(H4,35,36,38)/t21-,22+,23+,24-,25-,26+,27+,28-,29+,33+/m0/s1
InChIKey JUHSPAYJBZKQRH-IBWPONKNSA-N
SMILES O=C(NCCCCN=C(N)N)[C@H]1N(C(=O)[C@H](NC(=O)[C@H](O)CC2=CC=CC=C2)CC(C)C)[C@H]3C[C@H](O[C@H]4OC[C@@H](O)[C@@H]([C@H]4O)O)CC[C@H]3C1
Metabolite of Species Details
Planktothrix (NCBI:txid54304) 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 Aeruginoside 126B (CHEBI:205274) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual Xref Database
78437260 ChemSpider
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