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CHEBI:230027 - Bryo 1

ChEBI IDCHEBI:230027
ChEBI NameBryo 1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H68O17
Net Charge0
Average Mass905.044
Monoisotopic Mass904.44565
SMILESCCC/C=C/C=C/C(=O)OC1/C(=C/C(=O)OC)CC2CC(C(C)O)OC(=O)CC(O)CC3CC(OC(C)=O)C(C)(C)C(O)(CC4C/C(=C/C(=O)OC)CC(/C=C\C(C)(C)C1(O)O2)O4)O3
InChIInChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16-,30-20+,31-22+
InChIKeyMJQUEDHRCUIRLF-DECOFNLXSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Bryo 1 (CHEBI:230027) has functional parent hexacarboxylic acid (CHEBI:59359)
Bryo 1 (CHEBI:230027) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(5Z,8Z,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
Manual XrefsDatabases
4585402ChemSpider