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CHEBI:79756 - 3-(allyloxy)estra-1,3,5(10)-triene-16α,17β-diol

ChEBI IDCHEBI:79756
ChEBI Name3-(allyloxy)estra-1,3,5(10)-triene-16α,17β-diol
Stars
ASCII Name3-(allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol
DefinitionA 16α-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group.
Last Modified3 March 2015
DownloadsMolfile
FormulaC21H28O3
Net Charge0
Average Mass328.452
Monoisotopic Mass328.20384
SMILES[H][C@@]12CCc3cc(OCC=C)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]21[H]
InChIInChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1
InChIKeyGVKVGOGUDSJCLX-YQPXSLGVSA-N
ChEBI Ontology
Outgoing Relation(s)
3-(allyloxy)estra-1,3,5(10)-triene-16α,17β-diol (CHEBI:79756) has functional parent estriol (CHEBI:27974)
3-(allyloxy)estra-1,3,5(10)-triene-16α,17β-diol (CHEBI:79756) has parent hydride estrane (CHEBI:23966)
3-(allyloxy)estra-1,3,5(10)-triene-16α,17β-diol (CHEBI:79756) is a 16α-hydroxy steroid (CHEBI:16799)
3-(allyloxy)estra-1,3,5(10)-triene-16α,17β-diol (CHEBI:79756) is a 17β-hydroxy steroid (CHEBI:35343)
IUPAC Name 
3-(prop-2-en-1-yloxy)estra-1,3,5(10)-triene-16α,17β-diol
Synonyms  Source
3-(2-Propenyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diolKEGG COMPOUND
3-AllyloxyestriolKEGG COMPOUND
Manual XrefsDatabases
C15254KEGG COMPOUND
Registry NumbersSources
Reaxys:21856571Reaxys
CAS:10448-94-9ChemIDplus