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Methyl cholate-d5

CAT: 0804-HY-W746556-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W746556-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl cholate-d5 is the deuterium labeled Methyl cholate. 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
52886-39-2
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
O[C@@H]([C@]1([C@@]([H])([C@]23C)CC[C@@]3([C@@H](CCC(OC)=O)C)[H])[H])C[C@]4([H])C([2H])([C@@]([2H])(C([2H])(C[C@@]4([C@]1(C[C@@H]2O)[H])C)[2H])O)[2H]
Molecular Formula
C25H37D5O5
Molecular Weight
427.63
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
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(3Alpha,5Beta,7Alpha,12Alpha)-3,7,12-Trihydroxycholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester
CAS Number52886-39-2
PubChem CID169443499
IUPAC Namemethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7,12-trihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC25H42O5
Molecular Weight427.6
XLogP3.9
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity651
SMILES
[2H][C@]1(C(C[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C1([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C)([2H])[2H])O
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/i9D2,11D2,16D
InChIKey
DLYVTEULDNMQAR-SNXNNRLESA-N
Chemical Structure
2D Structure
2D structure of (3Alpha,5Beta,7Alpha,12Alpha)-3,7,12-Trihydroxycholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester
CAS: 52886-39-2
CID: 169443499
Formula: C25H42O5
MW: 427.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.6
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass427.33460817
Monoisotopic Mass427.33460817
Topological Polar Surface Area87 Ų
Heavy Atom Count30
Formal Charge0
Complexity651
Isotope Atom Count5
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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