Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:50:43 UTC
Update Date2022-08-31 06:19:27 UTC
Metabolite IDMMDBc0002484
Metabolite Identification
Common NameCommunesin I
DescriptionCommunesin I belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). Based on a literature review a small amount of articles have been published on Communesin I.
Structure
SynonymsNot Available
Molecular FormulaC32H40N4O3
Average Mass528.697
Monoisotopic Mass528.310041164
IUPAC Name(3S)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]-3-hydroxyhexan-1-one
Traditional Name(3S)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]-3-hydroxyhexan-1-one
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CCC)CC(=O)N1CC[C@@]23C4=CC=CC=C4N[C@]4([H])N(C)C5=CC=CC6=C5[C@]24CCN([C@@]13[H])[C@]6([H])[C@@]1([H])OC1(C)C
InChI Identifier
InChI=1S/C32H40N4O3/c1-5-9-19(37)18-24(38)35-16-14-31-21-11-6-7-12-22(21)33-28-32(31)15-17-36(29(31)35)26(27-30(2,3)39-27)20-10-8-13-23(25(20)32)34(28)4/h6-8,10-13,19,26-29,33,37H,5,9,14-18H2,1-4H3/t19-,26-,27+,28+,29+,31-,32-/m0/s1
InChI KeyMDCQGUSSMLOSLN-RQIFQPJOSA-N