Dehydrolithocholic Acid

HCID 5283906CAS 1553-56-6
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Grundinformationen

Standard-SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
KIQFUORWRVZTHT-OPTMKGCMSA-N
Summenformel
C24H38O3
Durchschnittliche Molmasse
374,6 g/mol
Monoisotopische Masse
374,28209508

Überblick

3-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxo-5beta-cholanate.

Namen und Bezeichner

Bevorzugter Name
Dehydrolithocholic Acid
IUPAC
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Englischer Name
3-Oxo-5beta-cholanoic Acid
Summenformel
C24H38O3
Molmasse
374.56

Namen und Synonyme

Dehydrolithocholic acid1553-56-63-Oxocholanic acid3-Oxolithocholic acid3-Oxocholan-24-oic acid3-Oxo-5beta-cholan-24-oic Acid96JBM35FXFDTXSID609351823-oxo-5 beta-cholan-24-oic acidRefChem:585658DTXCID7017839393-Oxo-5beta-cholanoic Acid
Weitere Namen anzeigen
3-KETOCHOLANIC ACID3-Keto-5β-cholanic acid3-oxocholanicacid3-oxolithocholicacid3-ketolithocholicacid3-Oxo-5β-cholanic acid5β-CHOLANIC acid-3-ONE5-B-CHOLANIC ACID-3-ONE
3-Ketolithocholic acid3-keto-lithocholic acid3-Oxo-5|A-cholanoic AcidMFCD00046265(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid5.beta.-Cholanic acid-3-oneCholan-24-oic acid, 3-oxo-, (5beta)-CHEMBL410893

Datenbank-Bezeichner

CAS
1553-56-6
PubChem CID
5283906
DTXSID
DTXSID60935182
ChEMBL
CHEMBL410893
ChEBI
CHEBI:17639
UNII
96JBM35FXF
EC Number
833-832-5
Nikkaji
J39.835G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
5,8
Polarare Oberfläche (TPSA)
54,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
4
Schwere Atome
27

Experimentelle und physikochemische Eigenschaften

Chemical ClassesBile Acids -> Canonical Bile Acids
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Collision Cross Section · 2 Einträge

205.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: Bile Acids]

214.3 Ų [M+K-H+Cl]- [CCS Type: DT; Method: single field calibrated]

Physikochemische Eigenschaften

Schmelzpunkt
140 · 140-141 °C
Siedepunkt
509.3 · 509.3±23.0 °C(Predicted)
Dichte
1.069 · 1.069±0.06 g/cm3(Predicted)
storage temp.
Refrigerator
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand
Solid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk
3
hs_code
2918.30.9000
RTECS-Nr.
FZ2281400
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Oxo-5beta-cholanoic Acid is a steroid compound with pharmacological activity. It is a bile acid. Also used in the preparation of lithocholic acid derivatives used as proteasome regulators.

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艾吉析科技（上海）有限公司17717235263 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

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