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Compounds

ID	Spectrum Quality	Annotated Name
CCMSLIB00005730045	Gold	3
CCMSLIB00005730286	Gold	3
CCMSLIB00005731730	Gold	3
CCMSLIB00005731853	Gold	3
CCMSLIB00005731872	Gold	3
CCMSLIB00005731988	Gold	3
CCMSLIB00005732067	Gold	3
CCMSLIB00005733459	Gold	3
CCMSLIB00005733879	Gold	3
CCMSLIB00005734373	Gold	3
CCMSLIB00005734733	Gold	3
CCMSLIB00005735233	Gold	3
CCMSLIB00005735517	Gold	3
CCMSLIB00005736163	Gold	3
CCMSLIB00005736168	Gold	3
CCMSLIB00005736224	Gold	3
CCMSLIB00005736275	Gold	3
CCMSLIB00005736779	Gold	3
CCMSLIB00011428491	Gold	3

COMPOUND NPA028663

STRUCTURE

Image structure

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EXTERNAL LINKS

PROPERTIES

NPAID	NPA028663
CLUSTER ID	50
NODE ID	46
NAME	MC-LW
FORMULA	C54H72N8O12
MOLECULAR WEIGHT (Da)	1025.2140
ACCURATE MASS (Da)	1024.5270
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Microcystis
ORIGIN SPECIES	aeruginosa PCC7820
InChIKey	CJIASZBWXIFQMU-LNXRSHCCSA-N
InChI	InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1
SMILES	C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C

ORIGINAL ISOLATION REFERENCE

CITATION	Bateman KP; Thibault P; Douglas DJ; White RL Mass spectral analyses of microcystins from toxic cyanobacteria using on-line chromatographic and electrophoretic separations. Journal of Chromatography A 1995 712 (1) 253-268.
DOI	10.1016/0021-9673(95)00438-s	PMID	8556152

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Bacteria	LPSN	2
Phylum	Cyanobacteria	LPSN	1117
Class	Cyanophyceae	LPSN	-
Order	Chroococcales	LPSN	1118
Family	Microcystaceae	LPSN	1890449
Genus	Microcystis	LPSN	1125

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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