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Methyl cholate (Standard)

CAT: 0804-HY-107830R-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107830R-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl cholate (Standard) is the analytical standard of Methyl cholate. This product is intended for research and analytical applications. Methyl Cholate is methyl ester form of Cholic acid. Cholic acid is one of the major bile acids produced by the liver, where it is synthesized from cholesterol[1].
CAS Number
1448-36-8
UNSPSC
12352211
Target
Drug Metabolite; Others; Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Smiles
O[C@H]1[C@@]2([H])[C@@]3([H])[C@@]([C@]([C@H](C)CCC(OC)=O)([H])CC3)([C@@H](O)C[C@]2([H])[C@]4(C)[C@](C[C@H](O)CC4)([H])C1)C
Molecular Formula
C25H42O5
Molecular Weight
422.60
References & Citations
[1]L J Bennion, et al. Effects of Oral Contraceptives on the Gallbladder Bile of Normal Women. N Engl J Med, 294 (4), 189-92 1976 Jan 22
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Methyl cholate

Cholic Acid Methyl Ester is a bile acid.

CAS Number1448-36-8
PubChem CID10960835
IUPAC Namemethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC25H42O5
Molecular Weight422.6
XLogP3.9
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity651
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey
DLYVTEULDNMQAR-SRNOMOOLSA-N
Chemical Structure
2D Structure
2D structure of Methyl cholate
CAS: 1448-36-8
CID: 10960835
Formula: C25H42O5
MW: 422.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.6
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass422.30322444
Monoisotopic Mass422.30322444
Topological Polar Surface Area87 Ų
Heavy Atom Count30
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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