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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:41321 - cholesterol sulfate
Main
ChEBI Ontology
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ChEBI Name
cholesterol sulfate
ChEBI ID
CHEBI:41321
Definition
A steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:35377, CHEBI:41316, CHEBI:86594
Supplier Information
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Formula
C27H46O4S
Net Charge
0
Average Mass
466.719
Monoisotopic Mass
466.31168
InChI
InChI=1S/C27H46O4S/c1-
18(2)
7-
6-
8-
19(3)
23-
11-
12-
24-
22-
10-
9-
20-
17-
21(31-
32(28,29)
30)
13-
15-
26(20,4)
25(22)
14-
16-
27(23,24)
5/h9,18-
19,21-
25H,6-
8,10-
17H2,1-
5H3,(H,28,29,30)
/t19-
,21+,22+,23-
,24+,25+,26+,27-
/m1/s1
InChIKey
BHYOQNUELFTYRT-DPAQBDIFSA-N
SMILES
O(S(O)
(=O)
=O)
[C@@H]
1CC=2[C@]
([C@]
3(CC[C@]
4([C@]
([C@@]
3(CC2)
[H]
)
(CC[C@@]
4([C@H]
(C)
CCCC(C)
C)
[H]
)
[H]
)
C)
[H]
)
(C)
CC1
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
See:
DOI
Roles Classification
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
cholesterol sulfate (
CHEBI:41321
)
has functional parent
cholesterol (
CHEBI:16113
)
cholesterol sulfate (
CHEBI:41321
)
has role
human metabolite (
CHEBI:77746
)
cholesterol sulfate (
CHEBI:41321
)
is a
steroid sulfate (
CHEBI:16158
)
cholesterol sulfate (
CHEBI:41321
)
is conjugate acid of
cholesterol sulfate(1−) (
CHEBI:136579
)
Incoming
cholesterol sulfate(1−) (
CHEBI:136579
)
is conjugate base of
cholesterol sulfate (
CHEBI:41321
)
IUPAC Name
cholest-5-en-3β-yl hydrogen sulfate
Synonyms
Sources
CHOLEST-5-EN-3-YL HYDROGEN SULFATE
PDBeChem
Cholest-5-en-3beta-ol sulfate
KEGG COMPOUND
Cholesterol 3-sulfate
HMDB
Cholesterol 3-sulphate
HMDB
Cholesterol hydrogen sulfate
HMDB
Cholesterol hydrogen sulphate
HMDB
cholesterol sulfate
ChemIDplus
Cholesterol sulphate
HMDB
cholesteryl sulfate
ChemIDplus
Cholesteryl sulphate
HMDB
Manual Xrefs
Databases
C18043
KEGG COMPOUND
C3S
PDBeChem
HMDB0000653
HMDB
View more database links
Registry Numbers
Types
Sources
1256-86-6
CAS Registry Number
ChemIDplus
3225885
Beilstein Registry Number
Beilstein
3225885
Reaxys Registry Number
Reaxys
Last Modified
16 June 2017