Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:40:45 UTC
Update Date2022-08-31 06:19:01 UTC
Metabolite IDMMDBc0002195
Metabolite Identification
Common NameErgonine
DescriptionErgonine 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. Based on a literature review very few articles have been published on Ergonine.
Structure
SynonymsNot Available
Molecular FormulaC30H37N5O5
Average Mass547.656
Monoisotopic Mass547.279469311
IUPAC Name(4R,7R)-N-[(1S,2S,4R,7S)-4-ethyl-2-hydroxy-5,8-dioxo-7-(propan-2-yl)-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-isopropyl-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])(C(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/C30H37N5O5/c1-5-29(28(38)35-25(16(2)3)27(37)34-11-7-10-23(34)30(35,39)40-29)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,25+,29-,30+/m1/s1
InChI KeyXWTYUTWHTOOWSS-LHBBTEICSA-N