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Compounds

COMPOUND NPA019693

STRUCTURE

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PROPERTIES

NPAID	NPA019693
CLUSTER ID	1615
NODE ID	1328
NAME	Mycolactone B
FORMULA	C44H70O9
MOLECULAR WEIGHT (Da)	743.0350
ACCURATE MASS (Da)	742.5020
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Mycobacterium
ORIGIN SPECIES	ulcerans
InChIKey	WKTLNJXZVDLRTJ-PCNYYULESA-N
InChI	InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17-,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1
SMILES	C[C@H]1C/C(=C\C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C

ORIGINAL ISOLATION REFERENCE

CITATION	Gunawardana, Geewananda; Chatterjee, Delphi; George, Kathleen M; Brennan, Patrick; Whittern, David; Small, PLC Characterization of novel macrolide toxins, mycolactones A and B, from a human pathogen, Mycobacterium ulcerans Journal of the American Chemical Society 1999 121 (25) 6092-6093.
DOI	10.1021/ja990017l	PMID	-

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Bacteria	LPSN	2
Phylum	Actinobacteria	LPSN	201174
Class	Actinobacteria	LPSN	-
Order	Corynebacteriales	LPSN	85007
Family	Mycobacteriaceae	LPSN	1762
Genus	Mycobacterium	LPSN	1763

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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