Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:08:48 UTC
Update Date2022-08-31 06:44:47 UTC
Metabolite IDMMDBc0019013
Metabolite Identification
Common NameChaetocochin G/H
DescriptionChaetocochin G/H belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Chaetocochin G/H is a moderately basic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC31H30N6O6S6
Average Mass774.98
Monoisotopic Mass774.055109754
IUPAC Name(1S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione
Traditional Name(1S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12NC3=CC=CC=C3C1(C[C@]13SS[C@](CO)(N(C)C1=O)C(=O)N23)N1C=C(C[C@]23SSSS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C31H30N6O6S6/c1-33-25(42)30(15-38)34(2)23(40)28(33,46-48-49-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,45-44-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27?,28+,29+,30+,31+/m1/s1
InChI KeyDVPMWXWNYJCZHY-QBFIAXCUSA-N