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3-sucCA

CAT: 0013-GTR19259621-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259621-02Size:250 mg
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Description
3-Succinylated cholic acid (3-sucCA) is a microbially derived bile acid that plays a significant role in gut health and metabolic regulation. As a lumen-restricted metabolite, 3-sucCA has been shown to mitigate the progression of metabolic-associated fatty liver disease (MAFLD) to metabolic-associated steatohepatitis (MASH) in mouse models. Its protective effects are primarily attributed to its ability to reshape the gut microbiota, particularly by enhancing the growth of Akkermansia muciniphila, a beneficial bacterium associated with improved metabolic health. Notably, patients with biopsy-confirmed MAFLD exhibit reduced levels of 3-sucCA, underscoring its potential as a biomarker and therapeutic target for managing metabolic liver diseases. This unique metabolite highlights the intricate interplay between gut microbiota and liver health, offering promising avenues for intervention.
CAS Number
94159-47-4
Purity
>98%
Smiles
CC (CCC (=O) O) C1CCC2C1 (C (CC3C2C (CC4C3 (CCC (C4) OC (=O) CCC (=O) O) C) O) O) C
Molecular Formula
C28H44O8
Molecular Weight
508.644169807434
Notes
For research use only.

Chemical Information

3-sucCA
CAS Number94159-47-4
PubChem CID101592827
IUPAC Name(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-carboxypropanoyloxy)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC28H44O8
Molecular Weight508.6
XLogP3.6
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity858
SMILES
C[C@H](CCC(=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)OC(=O)CCC(=O)O)C)O)O)C
InChI
InChI=1S/C28H44O8/c1-15(4-7-23(31)32)18-5-6-19-26-20(14-22(30)28(18,19)3)27(2)11-10-17(12-16(27)13-21(26)29)36-25(35)9-8-24(33)34/h15-22,26,29-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,26+,27+,28-/m1/s1
InChIKey
HCNXRYWFDFDKOR-NLLMDGPUSA-N
Chemical Structure
2D Structure
2D structure of 3-sucCA
CAS: 94159-47-4
CID: 101592827
Formula: C28H44O8
MW: 508.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight508.6
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass508.30361836
Monoisotopic Mass508.30361836
Topological Polar Surface Area141 Ų
Heavy Atom Count36
Formal Charge0
Complexity858
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