Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:45:29 UTC
Update Date2022-08-31 06:45:47 UTC
Metabolite IDMMDBc0019714
Metabolite Identification
Common NamePenochalasin E
DescriptionPenochalasin E belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review a small amount of articles have been published on Penochalasin E.
Structure
SynonymsNot Available
Molecular FormulaC32H38N2O5
Average Mass530.665
Monoisotopic Mass530.278072332
IUPAC Name(1R,6S,7Z,9S,11Z,13R,14S,16R,17S,18R)-6,21-dihydroxy-19-[(1H-indol-3-yl)methyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11,20-triene-2,5-dione
Traditional Name(1R,6S,7Z,9S,11Z,13R,14S,16R,17S,18R)-6,21-dihydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11,20-triene-2,5-dione
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\[C@@]2([H])[C@]3([H])O[C@]3(C)[C@@]([H])(C)[C@@]3([H])C([H])(CC4=CNC5=CC=CC=C45)N=C(O)[C@]23C(=O)CCC(=O)[C@@]([H])(O)\C(C)=C([H])/[C@@]([H])(C)C1
InChI Identifier
InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27-29,33,37H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7-,18-14-/t17-,19-,22-,24?,27-,28-,29-,31+,32-/m0/s1
InChI KeyNHUOPFQUMNXHQK-AZHONJPQSA-N