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Compounds

COMPOUND NPA008898

STRUCTURE

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PROPERTIES

NPAID	NPA008898
CLUSTER ID	3756
NODE ID	2820
NAME	Simocyclinone D8
FORMULA	C46H42ClNO18
MOLECULAR WEIGHT (Da)	932.2840
ACCURATE MASS (Da)	931.2090
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Streptomyces
ORIGIN SPECIES	antibioticus Tue 6040
InChIKey	PLEGMCYXNQPJNV-TYXWGSLYSA-N
InChI	InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,41?,43?,44?,45?,46?/m1/s1
SMILES	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C

ORIGINAL ISOLATION REFERENCE

CITATION	Holzenkaempfer, Meike; Walker, Martina; Zeeck, Axel; Schimana, Judith; Fiedler, Hans-Peter Simocyclinones, novel cytostatic angucyclinone antibiotics produced by Streptomyces antibioticus Tue 6040. II. Structure elucidation and biosynthesis Journal of Antibiotics 2002 55 (3) 301-307.
DOI	10.7164/antibiotics.55.301	PMID	12014446

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Bacteria	LPSN	2
Phylum	Actinobacteria	LPSN	201174
Class	Actinobacteria	LPSN	-
Order	Streptomycetales	LPSN	85011
Family	Streptomycetaceae	LPSN	2062
Genus	Streptomyces	LPSN	1883

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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