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Compounds

COMPOUND NPA008813

STRUCTURE

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PROPERTIES

NPAID	NPA008813
CLUSTER ID	92
NODE ID	87
NAME	Epothilone I2
FORMULA	C29H45NO5S
MOLECULAR WEIGHT (Da)	519.7480
ACCURATE MASS (Da)	519.3018
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Sorangium
ORIGIN SPECIES	cellulosum
InChIKey	ZRXGTLZTTTXSFQ-FMVKWOPFSA-N
InChI	InChI=1S/C29H45NO5S/c1-18-12-10-8-9-11-13-24(19(2)15-23-17-36-22(5)30-23)35-26(32)16-25(31)29(6,7)28(34)21(4)27(33)20(3)14-18/h9,11,15,17-18,20-21,24-25,27,31,33H,8,10,12-14,16H2,1-7H3/b11-9-,19-15+/t18?,20-,21+,24-,25-,27-/m0/s1
SMILES	C[C@H]1CC(CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)C

ORIGINAL ISOLATION REFERENCE

CITATION	Hardt; Steinmetz; Gerth; Sasse; Reichenbach; Hoefle New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: Isolation, structure elucidation, and SAR studies Journal of Natural Products 2001 64 (7) 847-856.
DOI	10.1021/np000629f	PMID	11473410

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Bacteria	LPSN	2
Phylum	Proteobacteria	LPSN	1224
Class	Deltaproteobacteria	LPSN	28221
Order	Myxococcales	LPSN	29
Family	Polyangiaceae	LPSN	49
Genus	Sorangium	LPSN	39643

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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