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CHEBI:214777 - Sch 20561

ChEBI IDCHEBI:214777
ChEBI NameSch 20561
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H86N12O16
Net Charge0
Average Mass1195.383
Monoisotopic Mass1194.62847
SMILESC/C=C(/NC(=O)C[C@H](O)CCCCCCCCCCC)C(=O)N[C@@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N/C(=C/C)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2cncn2)C(=O)O[C@@H]1C
InChIInChI=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
InChIKeyWRRXLNFHXIMOFU-QXTPRVETSA-N
Species of MetaboliteComponentSourceComments
Aeromonas (ncbitaxon:642) - PubMed (10395275)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sch 20561 (CHEBI:214777) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide
Manual XrefsDatabases
8052593ChemSpider