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CHEBI:230037 - Cyclosquamosin E

ChEBI IDCHEBI:230037
ChEBI NameCyclosquamosin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H65N9O13
Net Charge0
Average Mass1000.120
Monoisotopic Mass999.47018
SMILESCC(C)CC1NC(=O)C(C(C)C)NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC1=O
InChIInChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)
InChIKeyUJEMFVIJLNQIEH-UHFFFAOYSA-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 E (CHEBI:230037) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
12-(hydroxymethyl)-3,6,9-tris[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
Manual XrefsDatabases
HMDB0303370HMDB