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Compounds

ID	Spectrum Quality	Annotated Name
CCMSLIB00004707473	Bronze	Roquefortine&C
CCMSLIB00005436021	Bronze	Roquefortine&C
CCMSLIB00004688108	Bronze	Roquefortine&C
CCMSLIB00004688109	Bronze	Roquefortine&C
CCMSLIB00004688110	Bronze	Roquefortine&C
CCMSLIB00004707465	Bronze	Roquefortine&C
CCMSLIB00004707466	Bronze	Roquefortine&C
CCMSLIB00004707467	Bronze	Roquefortine&C
CCMSLIB00004707468	Bronze	Roquefortine&C
CCMSLIB00004707469	Bronze	Roquefortine&C
CCMSLIB00004707470	Bronze	Roquefortine&C
CCMSLIB00004707471	Bronze	Roquefortine&C
CCMSLIB00004707472	Bronze	Roquefortine&C
CCMSLIB00004707475	Bronze	Roquefortine&C
CCMSLIB00004707476	Bronze	Roquefortine&C
CCMSLIB00004707477	Bronze	Roquefortine&C
CCMSLIB00004707478	Bronze	Roquefortine&C
CCMSLIB00004707479	Bronze	Roquefortine&C
CCMSLIB00004707474	Bronze	Roquefortine&C
CCMSLIB00005727226	Gold	3
CCMSLIB00005727150	Gold	3
CCMSLIB00005727471	Gold	3
CCMSLIB00005727063	Gold	3
CCMSLIB00005727712	Gold	3
CCMSLIB00005727247	Gold	3
CCMSLIB00005727460	Gold	3
CCMSLIB00005727901	Gold	3
CCMSLIB00005727158	Gold	3
CCMSLIB00005727522	Gold	3
CCMSLIB00000846835	Gold	1
CCMSLIB00003139821	Gold	3
CCMSLIB00012113034	Gold	4
CCMSLIB00009952831	Gold	4
CCMSLIB00012129643	Gold	4
CCMSLIB00012129641	Gold	4
CCMSLIB00012129640	Gold	4
CCMSLIB00012129642	Gold	4
CCMSLIB00009969440	Gold	4
CCMSLIB00009969438	Gold	4
CCMSLIB00009969437	Gold	4
CCMSLIB00009969439	Gold	4

COMPOUND NPA016637

STRUCTURE

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EXTERNAL LINKS

PROPERTIES

NPAID	NPA016637
CLUSTER ID	26
NODE ID	25
NAME	Roquefortine C
FORMULA	C22H23N5O2
MOLECULAR WEIGHT (Da)	389.4590
ACCURATE MASS (Da)	389.1852
ORIGIN ORGANISM TYPE	Fungus
ORIGIN GENUS	Unknown-fungus
ORIGIN SPECIES	sp.
InChIKey	SPWSUFUPTSJWNG-JJUKSXGLSA-N
InChI	InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1
SMILES	CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25

ORIGINAL ISOLATION REFERENCE

CITATION	Ohmomo, Sadahiro; Utagawa, Teiichi; Abe, Matazo Identification of roquefortine C produced by Penicillium roqueforti Agricultural and Biological Chemistry 1977 41 (10) 2097-2098.
DOI	10.1271/bbb1961.41.2097	PMID	-

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Eukarya	-	2759
Kingdom	Fungi	MycoBank	4751
Genus	Unknown-fungus	MycoBank	-

SYNTHESES

CITATION 1	Shangguan N; Hehre WJ; Ohlinger WS; Beavers MP; Joullié MM The total synthesis of roquefortine C and a rationale for the thermodynamic stability of isoroquefortine C over roquefortine C. Journal of the American Chemical Society 2008 130 (19) 6281-7. DOI: 10.1021/ja800067q PMID: 18412344

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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