Cholesterol sulfate

HCID 65076
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Grundinformationen

CAS
1256-86-6
Standard-SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
BHYOQNUELFTYRT-DPAQBDIFSA-N
Summenformel
C27H46O4S
Durchschnittliche Molmasse
466,7 g/mol
Monoisotopische Masse
466,31168095

Überblick

Cholesterol sulfate is a steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has a role as a human metabolite. It is functionally related to a cholesterol. It is a conjugate acid of a cholesterol sulfate(1-).

Namen und Bezeichner

Bevorzugter Name
Cholesterol sulfate
IUPAC
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Englischer Name
Cholesterol sulfate
Summenformel
C27H46O4S
Molmasse
466.72

Namen und Synonyme

Cholesterol sulfateCholesteryl sulfate1256-86-6Cholesterol 3-sulfatecholesterol sulphateCholest-5-en-3beta-ol sulfateCholesterol hydrogen sulfatecholesteryl sulphatecholest-5-en-3beta-yl hydrogen sulfateCholesterol 3-sulphateCholesterol hydrogen sulphateKU576NT9O9
Weitere Namen anzeigen
3β-Cholesteryl sulfateCholesterol sulfuric acidCholesterol 3-sulfuric acidCholesterol Sulfate Triethylamine SaltCholest-5-en-3-ol (3β)-, hydrogen sulfate(3beta)-Cholest-5-en-3-ol hydrogen sulfatesulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfateDTXSID401016822Cholest-5-en-3-ol (3beta)-, hydrogen sulfateCHEBI:41321((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) hydrogen sulfateRefChem:125691DTXCID001475012CHOLEST-5-EN-3-YL HYDROGEN SULFATE

Datenbank-Bezeichner

CAS
1256-86-6、2864-50-8
PubChem CID
65076
DTXSID
DTXSID401016822
ChEMBL
CHEMBL1231592
ChEBI
CHEBI:41321
UNII
KU576NT9O9
Nikkaji
J324.075D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
8,2
Polarare Oberfläche (TPSA)
72 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
7
Schwere Atome
32

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]
Physical DescriptionSolid
Collision Cross Section237.01 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Dichte
1.12 · 1.12±0.1 g/cm3(Predicted)
pka
-3.51 · -3.51±0.18(Predicted)

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.

Tissue LocationsAdrenal Gland
Cellular LocationsCytoplasm

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter16 Anbieter

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3.

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