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CHEBI:230235 - Cyclosquamosin B

ChEBI IDCHEBI:230235
ChEBI NameCyclosquamosin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H65N9O10S
Net Charge0
Average Mass852.069
Monoisotopic Mass851.45751
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C39H65N9O10S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,55)/t22-,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1
InChIKeyKWUHGHLCSWZXRH-XQJMZRAESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyclosquamosin B (CHEBI:230235) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-19-methyl-15-(2-methylpropyl)-12-(2-methylsulanylethyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-9-yl]propanamide
Manual XrefsDatabases
26643546ChemSpider
HMDB0303368HMDB