Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:35:17 UTC
Update Date2022-08-31 06:17:59 UTC
Metabolite IDMMDBc0001332
Metabolite Identification
Common NameErgobine
DescriptionErgobine 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 Ergobine.
Structure
SynonymsNot Available
Molecular FormulaC28H33N5O5
Average Mass519.602
Monoisotopic Mass519.248169183
IUPAC Name(4R,7R)-N-[(1S,2S,4R,7S)-7-ethyl-2-hydroxy-4-methyl-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)-7-ethyl-2-hydroxy-4-methyl-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)N1C(=O)[C@@](C)(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/C28H33N5O5/c1-4-20-25(35)32-10-6-9-22(32)28(37)33(20)26(36)27(2,38-28)30-24(34)16-11-18-17-7-5-8-19-23(17)15(13-29-19)12-21(18)31(3)14-16/h5,7-8,11,13,16,20-22,29,37H,4,6,9-10,12,14H2,1-3H3,(H,30,34)/t16-,20+,21-,22+,27-,28+/m1/s1
InChI KeySHJKXOIYNMWYOB-GNTOWZTESA-N