Basic information
- CAS
207737-97-1- Standard SMILES
CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C.[Na+]- InChIKey
YXHRQQJFKOHLAP-UHFFFAOYSA-M- Molecular formula
- C26H44NNaO6S
- Average molar mass
- 521.7 g/mol
- Monoisotopic mass
- 521.27870358
Names & identifiers
- Preferred name
- taurodeoxycholic acid, sodium salt
- IUPAC
- sodium 2-[4-(3,12-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)pentanoylamino]ethanesulfonate
- English name
- Sodium taurodeoxycholate hydrate
- Molecular formula
- C26H48NNaO7S
- Molecular weight
- 541.72
Names & synonyms
Taurodeoxycholic Acid, Sodium SaltRefChem:891198805-952-8SCHEMBL29652143ST1042375|A-Cholanic acid-3|A,12|A-diol N-(2-sulphoethyl)-amide sodium saltSODIUM 2-(4-{7,11-DIHYDROXY-9A,11A-DIMETHYL-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-1-YL}PENTANAMIDO)ETHANESULFONATETaurodeoxycholic acid sodium salt; Taurodeoxycholate sodium salt; Sodium taurodeoxycholate hydrate;5β12αsodium 2-[[(3αSodium taurodeoxycholate, ≥99%SodiumtaurodeoxycholatexhydrateSODIUM TAURODEOXYCHOLATE HYDRATEN-(Deoxycholyl)taurine sodium salt
Show more names
SODIUM TAURODEOXYCHOLATE HYDRATE BIOTaurodeoxycholic acid sodium hydrateSodium taurodeoxycholic acid hydrate
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 864
Physicochemical properties
- Melting point
- 168 °C · 168 °C (dec.)(lit.)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 2 O: · H2O: soluble0.5M, clear, colorless to faintly yellow
- form
- A crystalline solid
- color
- White to off-white
- Water Solubility
- 2 O: · H2O: 0.5M, clear, colorless to faintly yellow
- BRN
- 3901204 · 3901204
- InChIKey
- GFBBTUJLLSJWQW-RIIXSHNENA-N
- SMILES
- C[C@]12[C@H](C[C@]3([H])[C@]4(CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@]1([H])CC[C@]2([H])[C@H](C)CCC(=O)NCCS(O)(=O)=O)C)O.[NaH].O |&1:1,2,4,6,9,12,16,18,22,24,r|
- UNSPSC Code
- 12161900 · 12161900
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29242998
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
DescriptionSodium taurodeoxycholate hydrate is a bile salt-related, anionic detergent used for isolation of membrane proteins including inner mitochondrial membrane proteins. It has also been used in a study to investigate polymorphic behavior in protein surfactant mixtures.Sodium taurodeoxycholate hydrate has been used in a study to assess the effect of submicellar concentrations of bile salts on the lipid bilayer membrane. It has also been used in a study to investigate polymorphic behavior in protein-surfactant mixtures.
UsesA hydrate form of sodium taurodeoxycholate (T009005), a steroid which rescues human colon cancer cells from apoptosis by activating EGFR-dependent PI3K/Akt signaling.
General DescriptionSodium tauroursodeoxycholate is a bile salt which is naturally present in the small bowel.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…