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CHEBI:41321 - cholesterol sulfate

ChEBI IDCHEBI:41321
ChEBI Namecholesterol sulfate
Stars
DefinitionA steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3.
Secondary ChEBI IDsCHEBI:35377, CHEBI:41316, CHEBI:86594
Last Modified16 June 2017
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC27H46O4S
Net Charge0
Average Mass466.728
Monoisotopic Mass466.31168
SMILES[H][C@@]12CC=C3C[C@@H](OS(=O)(=O)O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=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
InChIKeyBHYOQNUELFTYRT-DPAQBDIFSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
cholesterol sulfate(1−) (CHEBI:136579) is conjugate base of cholesterol sulfate (CHEBI:41321)
IUPAC Name 
cholest-5-en-3β-yl hydrogen sulfate
Synonyms  Source
cholesteryl sulfateChemIDplus
cholesterol sulfateChemIDplus
CHOLEST-5-EN-3-YL HYDROGEN SULFATEPDBeChem
Cholest-5-en-3beta-ol sulfateKEGG COMPOUND
Cholesterol 3-sulphateHMDB
Cholesterol hydrogen sulphateHMDB
Manual XrefsDatabases
C3SPDBeChem
C18043KEGG COMPOUND
HMDB0000653HMDB
Registry NumbersSources
Beilstein:3225885Beilstein
Reaxys:3225885Reaxys
CAS:1256-86-6ChemIDplus
CAS:1256-86-6KEGG COMPOUND