Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:34:54 UTC
Update Date2022-08-31 06:18:47 UTC
Metabolite IDMMDBc0001989
Metabolite Identification
Common NameErgorine
DescriptionErgorine 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 Ergorine.
Structure
SynonymsNot Available
Molecular FormulaC29H35N5O5
Average Mass533.629
Monoisotopic Mass533.263819247
IUPAC Name(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propyl-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)-2-hydroxy-4-methyl-5,8-dioxo-7-propyl-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])(CCC)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/C29H35N5O5/c1-4-7-21-26(36)33-11-6-10-23(33)29(38)34(21)27(37)28(2,39-29)31-25(35)17-12-19-18-8-5-9-20-24(18)16(14-30-20)13-22(19)32(3)15-17/h5,8-9,12,14,17,21-23,30,38H,4,6-7,10-11,13,15H2,1-3H3,(H,31,35)/t17-,21+,22-,23+,28-,29+/m1/s1
InChI KeyYPQYZULIFGNFIZ-ZDRNFBCMSA-N