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Compounds

COMPOUND NPA027171

STRUCTURE

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PROPERTIES

NPAID	NPA027171
CLUSTER ID	2213
NODE ID	1760
NAME	Leptolyngbyalide A
FORMULA	C57H99BrO12
MOLECULAR WEIGHT (Da)	1056.3110
ACCURATE MASS (Da)	1054.6320
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Leptolyngbya
ORIGIN SPECIES	sp. PCC 7375
InChIKey	MWWOEWNPMXIBPQ-FOGJETPCSA-N
InChI	InChI=1S/C57H99BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-54(65)68-45(33-42(6)49(37-58)67-11)34-47(60)43(7)48(61)36-51(63)56(8,9)50(62)30-41(5)31-52(64)57(10)53-35-46(70-57)29-40(4)28-44(59)27-38(2)26-39(3)32-55(66)69-53/h31-32,37-38,40,43-48,50-53,59-64H,6,12-30,33-36H2,1-5,7-11H3/b39-32?,41-31+,49-37+
SMILES	C=C(CC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)C/C(C)=C/C(O)C1(C)OC2CC(C)CC(O)CC(C)CC(C)=CC(=O)OC1C2)OC(=O)CCCCCCCCCCCCCCC)/C(=C\Br)OC

ORIGINAL ISOLATION REFERENCE

CITATION	Helfrich, Eric J. N.; Ueoka, Reiko; Dolev, Alon; Rust, Michael; Meoded, Roy A.; Bhushan, Agneya; Califano, Gianmaria; Costa, Rodrigo; Gugger, Muriel; Steinbeck, Christoph; Moreno, Pablo; Piel, Jörn Automated structure prediction of trans-acyltransferase polyketide synthase products Nature Chemical Biology 2019 15 (8) 813-821.
DOI	10.1038/s41589-019-0313-7	PMID	31308532

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Bacteria	LPSN	2
Phylum	Cyanobacteria	LPSN	1117
Class	Cyanophyceae	LPSN	-
Order	Synechococcales	LPSN	1890424
Family	Leptolyngbyaceae	LPSN	1890438
Genus	Leptolyngbya	LPSN	47251

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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