CAS 14772-95-3 | Chol-4-en-24-oic acid, 7-hydroxy-3-oxo-, (7α)- | CAS Number 14772-95-3

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14772-95-3 | Chol-4-en-24-oic acid, 7-hydroxy-3-oxo-, (7α)-

CAS No: 14772-95-3 Catalog No: AG001F6A MDL No:

Product Description

Catalog Number:

AG001F6A

Chemical Name:

Chol-4-en-24-oic acid, 7-hydroxy-3-oxo-, (7α)-

CAS Number:

14772-95-3

Molecular Formula:

C24H36O4

Molecular Weight:

388.5402

IUPAC Name:

(4R)-4-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

InChI:

InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1

InChI Key:

CFLVYJJIZHNITM-NLXMLWGDSA-N

SMILES:

OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C

Properties

Complexity:

697

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

388.261g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

388.548g/mol

Monoisotopic Mass:

388.261g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.2

Literature

Title	Journal
Aberrant lipid metabolism in hepatocellular carcinoma revealed by plasma metabolomics and lipid profiling.	Cancer research 20111101
Cerebrospinal fluid steroidomics: are bioactive bile acids present in brain?	The Journal of biological chemistry 20100212
Bioconversion of 3beta-hydroxy-5-cholenoic acid into chenodeoxycholic acid by rat brain enzyme systems.	Journal of lipid research 20040901
Mutations in SRD5B1 (AKR1D1), the gene encoding delta(4)-3-oxosteroid 5beta-reductase, in hepatitis and liver failure in infancy.	Gut 20031001
Perinatal bile acid metabolism: analysis of urinary unsaturated ketonic bile acids in preterm and full-term infants.	Acta paediatrica (Oslo, Norway : 1992) 20030101
Enzyme immunoassay for conjugated 7alpha-hydroxy-3-oxo-4-cholenoic acid in human urine.	Journal of immunoassay & immunochemistry 20010101