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N-Cholyl-L-alanine

CAT: 0804-HY-168761-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-168761-01Size:5 mg
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Description
N-Cholyl-L-alanine is a bile acid amidate, which is found in human fecal samples[1][2].
CAS Number
18416-54-1
UNSPSC
12352211
Target
Endogenous Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Purity
99.2
Smiles
O[C@H]1[C@@]2([H])[C@@]3([H])[C@@]([C@@](CC3)([H])[C@H](C)CCC(N[C@@H](C)C(O)=O)=O)([C@H](C[C@]2([H])[C@@]4([C@](C[C@@H](CC4)O)([H])C1)C)O)C
Molecular Formula
C27H45NO6
Molecular Weight
479.65
References & Citations
[1]Olson JA. The effect of bile and bile salts on the uptake and cleavage of beta-carotene into retinol ester (vitamin A ester) by intestinal slices. J Lipid Res. 1964 Jul;5 (3) :402-8. |[2]Mohanty I, et al. The underappreciated diversity of bile acid modifications. Cell. 2024 Mar 28;187 (7) :1801-1818.e20.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-Cholyl-L-alanine

Alaninocholic acid is an organic molecular entity.

CAS Number18416-54-1
PubChem CID163119450
IUPAC Name(2S)-2-[[(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]pentanoyl]amino]propanoic acid
Molecular FormulaC27H45NO6
Molecular Weight479.6
XLogP3.3
Topological Polar Surface Area127
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity789
SMILES
C[C@H](CCC(=O)N[C@@H](C)C(=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/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1
InChIKey
AZWGEBXBDOIOHW-OKVQJXITSA-N
Chemical Structure
2D Structure
2D structure of N-Cholyl-L-alanine
CAS: 18416-54-1
CID: 163119450
Formula: C27H45NO6
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP33.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass479.32468816
Monoisotopic Mass479.32468816
Topological Polar Surface Area127 Ų
Heavy Atom Count34
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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