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Compounds

COMPOUND NPA002790

STRUCTURE

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PROPERTIES

NPAID	NPA002790
CLUSTER ID	391
NODE ID	352
NAME	8α-hydroxy-α-ergokryptine
FORMULA	C32H41N5O6
MOLECULAR WEIGHT (Da)	591.7090
ACCURATE MASS (Da)	591.3057
ORIGIN ORGANISM TYPE	Fungus
ORIGIN GENUS	Claviceps
ORIGIN SPECIES	purpurea
InChIKey	OWMJDWNRTCJHGS-NTDBBRRHSA-N
InChI	InChI=1S/C32H41N5O6/c1-17(2)12-24-27(38)36-11-7-10-25(36)32(42)37(24)29(40)31(43-32,18(3)4)34-28(39)30(41)14-21-20-8-6-9-22-26(20)19(15-33-22)13-23(21)35(5)16-30/h6,8-9,14-15,17-18,23-25,33,41-42H,7,10-13,16H2,1-5H3,(H,34,39)/t23-,24+,25+,30+,31-,32+/m1/s1
SMILES	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@]4(CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O)O

ORIGINAL ISOLATION REFERENCE

CITATION	Cvak, Ladislav; Jegorov, Alexandr; Pakhomova, Svetlana; Kratochvil, Bohumil; Sedmera, Petr; Havlicek, Vladimir; Minar, Josef 8α-hydroxy-α-ergokryptine, an ergot alkaloid Phytochemistry 1997 44 (2) 365-369.
DOI	10.1016/s0031-9422(96)00505-5	PMID	-

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Eukarya	-	2759
Kingdom	Fungi	MycoBank	4751
Phylum	Ascomycota	MycoBank	4890
Class	Sordariomycetes	MycoBank	147550
Order	Hypocreales	MycoBank	5125
Family	Clavicipitaceae	MycoBank	34397
Genus	Claviceps	MycoBank	5110

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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