Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:32:07 UTC
Update Date2022-08-31 06:43:44 UTC
Metabolite IDMMDBc0018331
Metabolite Identification
Common NameMarcfortine A
DescriptionMarcfortine A belongs to the class of organic compounds known as piperazinopiperidines. These are organic aromatic compounds containing a piperazine ring fused to a piperidine. Marcfortine A is a very strong basic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC28H35N3O4
Average Mass477.605
Monoisotopic Mass477.262756619
IUPAC Name(1'S,8R,8'S,10'S)-9-hydroxy-4,4,11',11',14'-pentamethyl-4H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-15'-one
Traditional Name(1'S,8R,8'S,10'S)-9-hydroxy-4,4,11',11',14'-pentamethyl-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-15'-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@]34CCCCN3C[C@@]1(C[C@@]1(C(O)=NC3=C1C=CC1=C3OC=CC(C)(C)O1)C2(C)C)N(C)C4=O
InChI Identifier
InChI=1S/C28H35N3O4/c1-24(2)11-13-34-21-18(35-24)9-8-17-20(21)29-22(32)28(17)15-27-16-31-12-7-6-10-26(31,23(33)30(27)5)14-19(27)25(28,3)4/h8-9,11,13,19H,6-7,10,12,14-16H2,1-5H3,(H,29,32)/t19-,26-,27+,28+/m0/s1
InChI KeyKYKUTNUWXQVSSU-ZALBMCOMSA-N