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Cholic Acid-24-13C

CAT: 0572-TRC-C432601-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432601-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52886-36-9
Synonyms
Cholan-24-oic-24-13C acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)- (9CI, ACI); (3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic-24-13C acid (ACI); Cholic-24-13C acid; Cholic Acid-24-13C
Hazard Statement
No Data Available
Smiles
C[C@H](CC[13C](=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Molecular Formula
13C C23 H40 O5
Molecular Weight
409.564
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i21+1
Additionnal Information
IUPAC name: (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](113C)pentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cholic acid-24-13c

Cholic Acid-24-13C is a preparation of carbon C 13-labeled cholic acid with potential diagnostic applications. Upon intravenous administration, cholic acid-24-13C levels may be used to measure first pass hepatic extraction of cholate, which is influenced primarily by portal blood flow and portal-systemic shunt.

CAS Number52886-36-9
PubChem CID66995592
IUPAC Name(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](113C)pentanoic acid
Molecular FormulaC24H40O5
Molecular Weight409.6
XLogP3.6
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity637
SMILES
C[C@H](CC[13C](=O)O)[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/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i21+1
InChIKey
BHQCQFFYRZLCQQ-HFINQHRVSA-N
Chemical Structure
2D Structure
2D structure of Cholic acid-24-13c
CAS: 52886-36-9
CID: 66995592
Formula: C24H40O5
MW: 409.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.6
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass409.29092921
Monoisotopic Mass409.29092921
Topological Polar Surface Area98 Ų
Heavy Atom Count29
Formal Charge0
Complexity637
Isotope Atom Count1
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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