Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:46:38 UTC
Update Date2022-08-31 06:44:10 UTC
Metabolite IDMMDBc0018597
Metabolite Identification
Common Nameß-ergokryptam
Descriptionss-ergokryptam belongs to the class of organic compounds known as ergopeptams. These are tripeptidic noncyclol ergot alkaloids. The structure of ergopeptams is similar to ergopeptines except that L-proline is exchanged by D-proline, and the tripeptide chain is a noncyclol lactam. Based on a literature review very few articles have been published on ss-ergokryptam.
Structure
SynonymsNot Available
Molecular FormulaC32H41N5O4
Average Mass559.711
Monoisotopic Mass559.31585482
IUPAC Name(4R)-N-[(2R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-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)-N-[(2R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-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@](C)(CC)[C@]1([H])N(C(=O)[C@]([H])(N=C(O)[C@@]2([H])CN(C)C3([H])CC4=CNC5=CC=CC(=C45)C3=C2)C(C)C)C(=O)[C@@]2([H])CCCN2C1=O
InChI Identifier
InChI=1S/C32H41N5O4/c1-6-18(4)28-32(41)36-12-8-11-24(36)30(39)37(28)31(40)27(17(2)3)34-29(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-25(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27-28,33H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25?,27+,28-/m0/s1
InChI KeyHKVSEIVDIONNKB-YIKRPKMRSA-N