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Taurodeoxycholic acid

CAT: 0127-BUP06967-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06967-01Size:25 mg
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CAS Number
516-50-7
Synonyms
Taurodeoxychloic acid
Purity
=98%
Smiles
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](O)CC4)[H])(C[C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(NCCS(=O)(=O)O)=O)C)[H])[H]

Chemical Information

Taurodeoxycholic Acid

Taurodeoxycholic acid is a bile acid taurine conjugate of deoxycholic acid. It has a role as a human metabolite. It is functionally related to a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.

CAS Number516-50-7
PubChem CID2733768
IUPAC Name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
Molecular FormulaC26H45NO6S
Molecular Weight499.7
XLogP3.6
Topological Polar Surface Area132
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity858
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKey
AWDRATDZQPNJFN-VAYUFCLWSA-N
Chemical Structure
2D Structure
2D structure of Taurodeoxycholic Acid
CAS: 516-50-7
CID: 2733768
Formula: C26H45NO6S
MW: 499.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.7
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass499.29675933
Monoisotopic Mass499.29675933
Topological Polar Surface Area132 Ų
Heavy Atom Count34
Formal Charge0
Complexity858
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C8624-1Taurodeoxycholic acid
HY-B1899S1Taurodeoxycholic acid-d4
HY-B1899STaurodeoxycholic acid-d5
AR-C02640-01Taurodeoxycholic-d4 Acid
HY-B1899R-01Taurodeoxycholic acid (Standard)
sc-281164CTaurodeoxycholic Acid, Sodium Salt
89967605Taurodeoxycholic acid sodium salt
C02087-01Taurodeoxycholic acid sodium hydrate
ESS0546-01Taurodeoxycholic Acid-D4 Sodium

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