Ergocornine

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Systematic / IUPAC Name: (8β)-N-[(2R,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

ID: Reference6163

Other Names: Ergocornin;
(6AR,9R)-N-((2R,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;
12'-Hydroxy-2',5'α-bis(1-methylethyl)ergotaman-3',6',18-trione;
12'-Hydroxy-3',6',18-trioxo-2',5'α-bis(propan-2-yl)ergotaman ;
Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl), (5'-α)-

Formula: C31H39N5O5

Class: Natural Toxins

Spectral Data

Ergocornine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 3406
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/13/2016 10:00:41 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
InChI Key UJYGDMFEEDNVBF-OGGGUQDZSA-N
Canonical SMILES CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
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Other Names Ergocornin;
(6AR,9R)-N-((2R,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;
12'-Hydroxy-2',5'α-bis(1-methylethyl)ergotaman-3',6',18-trione;
12'-Hydroxy-3',6',18-trioxo-2',5'α-bis(propan-2-yl)ergotaman ;
Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl), (5'-α)-

In Other Databases

KEGG C09162
ChemIDPlus 000564363
Wikipedia Ergocornine
PubChem 73453
ChEBI CHEBI:4820
ChemSpider 66155
ChEMBL CHEMBL1385840