Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:35:05 UTC
Update Date2022-08-31 06:18:49 UTC
Metabolite IDMMDBc0001995
Metabolite Identification
Common NameEpicorazine C
DescriptionEpicorazine C belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. Based on a literature review very few articles have been published on Epicorazine C.
Structure
SynonymsNot Available
Molecular FormulaC18H18N2O7S2
Average Mass438.47
Monoisotopic Mass438.055543276
IUPAC Name(4S,5S,9S,14S,15R,16S,19R)-5,15,16-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docos-6-ene-2,8,12,18-tetrone
Traditional Name(4S,5S,9S,14S,15R,16S,19R)-5,15,16-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docos-6-ene-2,8,12,18-tetrone
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC34SSC5(C[C@]6([H])C(=O)C=C[C@]([H])(O)[C@@]6([H])N5C3=O)C(=O)N4[C@]1([H])[C@@]([H])(O)[C@@]([H])(O)CC2=O
InChI Identifier
InChI=1S/C18H18N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-7,9,11-14,22,24-25H,3-5H2/t6-,7+,9+,11+,12+,13+,14+,17?,18?/m1/s1
InChI KeyNCDIBOQDVNONGL-AONPJNASSA-N