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CHEBI:4873 - estropipate

ChEBI IDCHEBI:4873
ChEBI Nameestropipate
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC18H22O5S.C4H10N2
Net Charge0
Average Mass436.574
Monoisotopic Mass436.20319
SMILESC1CNCCN1.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(OS(=O)(=O)O)cc3CC[C@@]21[H]
InChIInChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1
InChIKeyHZEQBCVBILBTEP-ZFINNJDLSA-N
ChEBI Ontology
Outgoing Relation(s)
estropipate (CHEBI:4873) has functional parent estrone (CHEBI:17263)
estropipate (CHEBI:4873) is a piperazinium salt (CHEBI:46849)
estropipate (CHEBI:4873) is a steroid sulfate (CHEBI:16158)
Synonyms  Source
EstropipateKEGG COMPOUND
Piperazine estrone sulfateKEGG COMPOUND
Manual XrefsDatabases
D00948KEGG DRUG
Registry NumbersSources
CAS:7280-37-7KEGG COMPOUND