7-Ketodeoxycholic acid

HCID 188292CAS 911-40-0
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

Standard-SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
RHCPKKNRWFXMAT-RRWYKFPJSA-N
Summenformel
C24H38O5
Durchschnittliche Molmasse
406,6 g/mol
Monoisotopische Masse
406,27192432

Überblick

3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid and a 7-oxo steroid. It is a conjugate acid of a 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate.

Namen und Bezeichner

Bevorzugter Name
7-Ketodeoxycholic acid
IUPAC
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Englischer Name
7-Ketodeoxycholic acid
Summenformel
C24H38O5
Molmasse
406.56

Namen und Synonyme

911-40-07-Ketodeoxycholic acid7-Oxodeoxycholic acid14DEP88BGS3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic AcidDTXSID1013142173alpha,12alpha-Diol-7-one-5beta-cholanoic acid(3alpha,5beta,12alpha)-3,12-Dihydroxy-7-oxocholan-24-oic acidRefChem:914355DTXCID101744028(3 alpha,5 beta,12 alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid7-keto-Deoxycholic acid
Weitere Namen anzeigen
7-DEHYDROCHOLIC ACID5β-CHOLANIC acid-3α, 12α-DIOL-7-ONE7-Ketodeoxycholic acidaDeoxycholic Acid 7-Oxo ImpurityUrsodeoxycholic Acid Impurity 115β-Cholanic Acid-3α,12α-diol-7-one7-Keto-3α,12-α-dihydroxycholanic Acid
3a,12a-dihydroxy-7-oxo-5b-cholan-24-oic acid7-oxodeoxycholateMFCD00271373(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid7-Keto-DCA(R)-4-((3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid3,12-Dihydroxy-7-oxocholan-24-oic acid7-Keto-3alpha,12-alpha-dihydroxycholanic acid

Datenbank-Bezeichner

CAS
911-40-0
PubChem CID
188292
DTXSID
DTXSID101314217
ChEMBL
CHEMBL3392000
ChEBI
CHEBI:16390
UNII
14DEP88BGS
Nikkaji
J324.812G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,3
Polarare Oberfläche (TPSA)
94,8 Ų
H-Brücken-Donoren
3
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
4
Schwere Atome
29

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]
Physical DescriptionSolid
Collision Cross Section · 2 Einträge

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

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

Physikochemische Eigenschaften

Schmelzpunkt
54 · 54-60°C
Siedepunkt
583 · 583.0±50.0 °C(Predicted)
Dichte
1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.
-20 °C · -20°C Freezer
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)
pka
4.76 · 4.76±0.10(Predicted)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk
WGK 3
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsGall Bladder
Cellular LocationsExtracellular

Anwendungen

Verwenden7-Keto-3α,12-α-dihydroxycholanic Acid (cas# 911-40-0) is a compound useful in organic synthesis.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Zugehörige Reaktionen

1
Reaktionsaufzeichnung erstellen

Verknüpfte Notizen

Wird geladen…