Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:37:10 UTC
Update Date2022-08-31 06:43:48 UTC
Metabolite IDMMDBc0018422
Metabolite Identification
Common NameErgoptine
Description29475-05-6, also known as beta-ergoptine, belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives. 29475-05-6 is a very strong basic compound (based on its pKa).
Structure
Synonyms
ValueSource
beta-ErgoptineMeSH
Molecular FormulaC31H39N5O5
Average Mass561.683
Monoisotopic Mass561.295119376
IUPAC Name(4R,7R)-N-[(1S,2S,4R,7S)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid
Traditional Name(4R,7R)-N-[(1S,2S,4R,7S)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](CC)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1
InChI Identifier
InChI=1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37)/t19-,23-,24+,25+,30-,31+/m1/s1
InChI KeyJFRCRHHCXKEHBW-YACXJQQCSA-N