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CHEBI:186136 - ESTRIOL BENZYL ETHER

ChEBI IDCHEBI:186136
ChEBI NameESTRIOL BENZYL ETHER
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H30O3
Net Charge0
Average Mass378.512
Monoisotopic Mass378.21949
SMILESCC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20?,21?,22?,23-,24+,25?/m1/s1
InChIKeyGDUPBUZZJUIEDX-PNYVIBBQSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
ESTRIOL BENZYL ETHER (CHEBI:186136) has parent hydride estrane (CHEBI:23966)
ESTRIOL BENZYL ETHER (CHEBI:186136) is a steroid (CHEBI:35341)
IUPAC Name 
(16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
Manual XrefsDatabases
4642548ChemSpider