CHEBI:4873 - estropipate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name estropipate
ChEBI ID CHEBI:4873
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae C18H22O5S.C4H10N2
C22H32N2O5S
Net Charge 0
Average Mass 436.567
Monoisotopic Mass 436.20319
InChI InChI=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
InChIKey HZEQBCVBILBTEP-ZFINNJDLSA-N
SMILES [C@@]12([C@@](C3=C(C=C(OS(=O)(=O)O)C=C3)CC1)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].C1CNCCN1
ChEBI Ontology
Outgoing 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 Sources
Estropipate KEGG COMPOUND
Piperazine estrone sulfate KEGG COMPOUND
Manual Xref Database
D00948 KEGG DRUG
View more database links
Registry Number Type Source
7280-37-7 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017