Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:00:51 UTC
Update Date2022-08-31 06:32:32 UTC
Metabolite IDMMDBc0011025
Metabolite Identification
Common NameSch 20561
DescriptionSch 20561 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Sch 20561.
Structure
SynonymsNot Available
Molecular FormulaC57H86N12O16
Average Mass1195.383
Monoisotopic Mass1194.628474737
IUPAC Name(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
Traditional Name(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C
InChI Identifier
InChI=1S/C57H86N12O16/c1-8-11-12-13-14-15-16-17-18-19-38(73)28-45(75)62-39(9-2)52(79)68-48-34(6)85-57(84)43(27-36-29-59-31-61-36)66-56(83)49(33(5)71)69(7)46(76)30-60-50(77)41(24-25-44(58)74)64-51(78)40(10-3)63-53(80)42(26-35-20-22-37(72)23-21-35)65-54(81)47(32(4)70)67-55(48)82/h9-10,20-23,29,31-34,38,41-43,47-49,70-73H,8,11-19,24-28,30H2,1-7H3,(H2,58,74)(H,59,61)(H,60,77)(H,62,75)(H,63,80)(H,64,78)(H,65,81)(H,66,83)(H,67,82)(H,68,79)/b39-9+,40-10+/t32-,33+,34-,38-,41-,42-,43+,47-,48+,49+/m1/s1
InChI KeyWRRXLNFHXIMOFU-QXTPRVETSA-N