Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:39:00 UTC
Update Date2022-08-31 06:35:56 UTC
Metabolite IDMMDBc0013322
Metabolite Identification
Common NamePyripyropene J
DescriptionPyripyropene J belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. Pyripyropene J is a strong basic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC33H41NO10
Average Mass611.688
Monoisotopic Mass611.273046524
IUPAC Name(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl propanoate
Traditional Name(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-9-yl propanoate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC[C@@]2(C)[C@@]([H])(C[C@]([H])(OC(=O)CC)[C@@]3(C)OC4=C(C(=O)OC(=C4)C4=CN=CC=C4)[C@]([H])(O)[C@]23[H])[C@]1(C)COC(C)=O)OC(=O)CC
InChI Identifier
InChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1
InChI KeyYOWCHQXYSYCIRL-TUMCFGMQSA-N