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Compounds

COMPOUND NPA027497

STRUCTURE

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PROPERTIES

NPAID	NPA027497
CLUSTER ID	415
NODE ID	374
NAME	AP803
FORMULA	C36H65N7O9S2
MOLECULAR WEIGHT (Da)	804.0900
ACCURATE MASS (Da)	803.4285
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Cyanobacterium
ORIGIN SPECIES	sp.
InChIKey	ZMEKYFONCOOOPU-VLKLXNQJSA-N
InChI	InChI=1S/C36H65N7O9S2/c1-10-23(6)29-33(47)39-26(15-18-54(9)52)30(44)37-16-12-11-13-24(41-36(51)42-28(35(49)50)20-22(4)5)31(45)38-25(14-17-53-8)32(46)40-27(19-21(2)3)34(48)43(29)7/h21-29H,10-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,49,50)(H2,41,42,51)/t23?,24-,25+,26+,27+,28+,29?,54?/m1/s1
SMILES	CCC(C)C1C(=O)N[C@@H](CCS(C)=O)C(=O)NCCCC[C@@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N1C

ORIGINAL ISOLATION REFERENCE

CITATION	Roy-Lachapelle, A.; Solliec, M.; Sauvé, S.; Gagnon, C. A Data-Independent Methodology for the Structural Characterization of Microcystins and Anabaenopeptins Leading to the Identification of Four New Congeners Toxins 2019 11 (11) 619.
DOI	10.1016/j.chemosphere.2020.125964	PMID	32004884

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Bacteria	LPSN	2
Phylum	Cyanobacteria	LPSN	1117
Class	Cyanophyceae	LPSN	-
Order	Chroococcales	LPSN	1118
Family	Cyanobacteriaceae	LPSN	-
Genus	Cyanobacterium	LPSN	102234

CLASSYFIRE

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DESCRIPTION	[[ getValue('description') ]]
KINGDOM	[[ getValue('kingdom') ]]
SUPER CLASS	[[ getValue('superclass') ]]
CLASS	[[ getValue('class') ]]
SUB CLASS	[[ getValue('subclass') ]]
MOLECULAR FRAMEWORK	[[ getValue('molecular_framework') ]]

NP CLASSIFIER

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SUPER CLASS	[[ getValue('superclass_results') ]]
CLASS	[[ getValue('class_results') ]]
PATHWAY	[[ getValue('pathway_results') ]]
IS GLYCOSIDE?	[[ getValue('isglycoside') ]]

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