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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:4873 - estropipate
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ChEBI Ontology
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ChEBI Name
estropipate
ChEBI ID
CHEBI:4873
Stars
This entity has been manually annotated by a third party.
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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