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Compounds

COMPOUND NPA002775

STRUCTURE

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PROPERTIES

NPAID	NPA002775
CLUSTER ID	1614
NODE ID	1323
NAME	Mycolactone D
FORMULA	C45H72O9
MOLECULAR WEIGHT (Da)	757.0620
ACCURATE MASS (Da)	756.5176
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Mycobacterium
ORIGIN SPECIES	ulcerans
InChIKey	CNJVEPSJSSNNEA-RXAFDALZSA-N
InChI	InChI=1S/C45H72O9/c1-28(14-12-15-29(2)25-40(49)41(50)27-38(11)47)20-31(4)24-36(9)45(52)54-42-16-13-17-44(51)53-43(19-18-30(3)21-34(42)7)35(8)23-32(5)22-33(6)39(48)26-37(10)46/h12,14-15,18,20,22,24-25,33-35,37-43,46-50H,13,16-17,19,21,23,26-27H2,1-11H3/b15-12+,28-14+,29-25+,30-18-,31-20+,32-22+,36-24+/t33-,34+,35+,37-,38+,39-,40+,41+,42+,43-/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)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C

ORIGINAL ISOLATION REFERENCE

CITATION	Mve-Obiang, Armand; Lee, Richard E; Portaels, Françoise; Small, PLC Heterogeneity of mycolactones produced by clinical isolates of Mycobacterium ulcerans: implications for virulence Infection and Immunity 2003 71 (2) 774-783.
DOI	10.1128/iai.71.2.774-783.2003	PMID	12540557

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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