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CHEBI:35421 - lithocholic acid sulfate
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ChEBI Name
lithocholic acid sulfate
ChEBI ID
CHEBI:35421
Definition
A steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C24H40O6S
Net Charge
0
Average Mass
456.638
Monoisotopic Mass
456.25456
InChI
InChI=1S/C24H40O6S/c1-
15(4-
9-
22(25)
26)
19-
7-
8-
20-
18-
6-
5-
16-
14-
17(30-
31(27,28)
29)
10-
12-
23(16,2)
21(18)
11-
13-
24(19,20)
3/h15-
21H,4-
14H2,1-
3H3,(H,25,26)
(H,27,28,29)
/t15-
,16-
,17-
,18+,19-
,20+,21+,23+,24-
/m1/s1
InChIKey
AXDXVEYHEODSPN-HVATVPOCSA-N
SMILES
C1[C@@]
2([C@]
3(CC[C@]
4([C@]
([C@@]
3(CC[C@@]
2(C[C@@H]
(C1)
OS(O)
(=O)
=O)
[H]
)
[H]
)
(CC[C@@]
4([C@H]
(C)
CCC(O)
=O)
[H]
)
[H]
)
C)
[H]
)
C
ChEBI Ontology
Outgoing
lithocholic acid sulfate (
CHEBI:35421
)
has functional parent
lithocholic acid (
CHEBI:16325
)
lithocholic acid sulfate (
CHEBI:35421
)
is a
steroid sulfate (
CHEBI:16158
)
lithocholic acid sulfate (
CHEBI:35421
)
is conjugate acid of
lithocholate sulfate(2−) (
CHEBI:133940
)
Incoming
lithocholate sulfate(2−) (
CHEBI:133940
)
is conjugate base of
lithocholic acid sulfate (
CHEBI:35421
)
IUPAC Name
3α-sulfooxy-5β-cholan-24-oic acid
Synonyms
Sources
(3α,5β)-3-(sulfooxy)cholan-24-oic acid
ChEBI
lithocholic acid 3-sulfate
ChEBI
sulfolithocholic acid
ChemIDplus
Registry Number
Type
Source
34669-57-3
CAS Registry Number
ChemIDplus
Last Modified
23 February 2017