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7-Ketolithocholic acid

7-Ketolithocholic acid structure

CAS No:
4651-67-6
Formula:
C24H38O4
Chemical Name:
7-Ketolithocholic acid
Synonyms:
Cholan-24-oic acid,3-hydroxy-7-oxo-,(3α,5β)-;5β-Cholan-24-oic acid,3α-hydroxy-7-oxo-;5β-Cholanic acid,3α-hydroxy-7-oxo-;(3α,5β)-3-Hydroxy-7-oxocholan-24-oic acid;3α-Hydroxy-7-oxo-5β-cholanoic acid;7-Ketochenodeoxycholic acid;7-Ketolithocholic acid;7-Oxolithocholic acid;7-Oxo-3α-hydroxycholan-24-oic acid;3α-Hydroxy-7-oxo-5β-cholanic acid;5β-Cholanic acid-3α-ol-7-one;3α-Hydroxy-7-oxo-5β-cholan-24-oic acid;Nutriacholic acid;NSC 226118;7-keto-Lithocholic acid;3α-Hydroxy-7-oxo-5β-cholic acid;3α-Hydroxy-7-keto-5β-cholanic acid;7K-LCA;3α-Hydroxy-7-keto-5β-cholan-24-oic acid;keto-Lithocholic acid;98646-38-9
Categories:
Active Pharmaceutical Ingredients > Digestive System Drugs

Description

ChEBI: A bile acid that is lithocholic acid carrying an additional oxo substituent at position 7.

7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.

7-Ketolithocholic acid Basic Attributes

Molecular Weight：

390.55612

Exact Mass：

390.56

EC Number：

225-083-2

UNII：

Y1357H1A28

HScode：

2918990090

Characteristics

PSA：

74.6

XLogP3：

4.6

Density：

1.124±0.06 g/cm3(Predicted)

Melting Point：

202-203 °C

Boiling Point：

545.9ºC at 760 mmHg

Flash Point：

298ºC

Refractive Index：

1.535

Safety Information

safety instructions：

22-24/25

Precautionary statement(s)：

P210, P240, P241, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, P501

Hazard Statements：

H228

GHS Classification：

|Warning|H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 13 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic). (See all compounds classified as Cholagogues and Choleretics.)

MeSH Entry Terms：

3 alpha-hydroxy-7-keto-5 beta-cholanoate

7-Ketolithocholic acid Use and Manufacturing

Use Classification：

Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]

Computed Properties

Molecular Weight:390.6
XLogP3:4.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:390.27700969
Monoisotopic Mass:390.27700969
Topological Polar Surface Area:74.6
Heavy Atom Count:28
Complexity:645
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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