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Compounds

COMPOUND NPA015762

STRUCTURE

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PROPERTIES

NPAID	NPA015762
CLUSTER ID	3745
NODE ID	2811
NAME	Simocyclinone D4
FORMULA	C46H43NO18
MOLECULAR WEIGHT (Da)	897.8390
ACCURATE MASS (Da)	897.2480
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Streptomyces
ORIGIN SPECIES	antibioticus Tue 6040
InChIKey	BYRCKZGAZLSMGB-BAPBEFBESA-N
InChI	InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)/b6-4+,7-5+,10-8+,11-9+/t22-,29-,30-,32?,39-,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)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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