Basic information
- CAS
15324-64-8- Standard SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
FHXBAFXQVZOILS-OETIFKLTSA-N- Molecular formula
- C26H43NO7S
- Average molar mass
- 513.7 g/mol
- Monoisotopic mass
- 513.27602388
Overview
Sulfoglycolithocholic acid is the 3-O-sulfo derivative of glycolithocholic acid. It is a steroid sulfate and a bile acid glycine conjugate. It is functionally related to a glycolithocholic acid. It is a conjugate acid of a sulfoglycolithocholate anion and a sulfoglycolithocholate(2-).
Names & identifiers
- Preferred name
- Sulfoglycolithocholic acid
- IUPAC
- 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
- English name
- 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
- Molecular formula
- C26H43NO7S
- Molecular weight
- 513.69
Names & synonyms
Sulfoglycolithocholic acid2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acidN-(3alpha-(sulfooxy)-5beta-cholan-24-oyl)glycineN-[3alpha-(sulfooxy)-5beta-cholan-24-oyl]glycine2-(((4R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoyl)amino)acetic acidRefChem:1099188Glycolithocholic acid 3-sulfateSulfolithocholylglycineGlycolithocholic acid sulfateGlycolithocholate 3-sulfateGlycolithocholate sulfateZH5HPJ9WHW
Show more names
Glycine, N-[(3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl]-
SulfolithoglycocholineCHEBI:9347CHEMBL207458464936-82-9SLCGGLCA-SulGlycolithocholate sulphateGlycine amidated
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 917
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glycine conjugates [ST0503]
Physical DescriptionSolid
Collision Cross Section215.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated]
Physicochemical properties
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- -3.48 · -3.48±0.18(Predicted)
- form
- Solid
- color
- White to off-white
- FDA UNII
- 5 HPJ9WHW · ZH5HPJ9WHW
- UNSPSC Code
- 41141802 · 41141802
- NACRES
- 28 · NA.28
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
UsesSulfoglycolithocholic acid can be used in biochemical research and metabolomics research. It can be used to study the metabolism of bile acids, the gut microbiome, and the effects of bile acids on various tissues and organs.
Suppliers10 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Aladdin Scientific[email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海安谱实验科技股份有限公司18502138905 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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