Molecule

Aeruginoside 126B

AlkaPlorer ID: AK065059

Synonym: None

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

Structure

SMILES: CC(C)C[C@@H](N=C(O)[C@H](O)CC1=CC=CC=C1)C(=O)N1[C@H](C(O)=NCCCCNC(=N)N)C[C@@H]2CC[C@@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21

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

Reference

Biosynthesis and Structure of Aeruginoside 126A and 126B, Cyanobacterial Peptide Glycosides Bearing a 2-Carboxy-6-Hydroxyoctahydroindole Moiety

PubChem CID: 139585477

LOTUS: LTS0072145

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NPAtlas: NPA008514

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Planktothrix agardhii	Planktothrix	Microcoleaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 690.8390000000005

TPSA？: 246.77

MolLogP？: 0.7747700000000044

Number of H-Donors: 9

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi