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Taurohyodeoxycholic Acid

CAT: 1407-AB0238Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB0238Size:20 mg
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CAS Number
2958-04-5
Purity
98% (HPLC)
Molecular Formula
C26H45NO6S
Molecular Weight
499.7

Chemical Information

Taurohyodeoxycholic acid

Taurohyodeoxycholic acid is a bile acid taurine conjugate. It is a conjugate acid of a taurohyodeoxycholate(1-).

CAS Number2958-04-5
PubChem CID119046
IUPAC Name2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/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
HMXPOCDLAFAFNT-BHYUGXBJSA-N
Chemical Structure
2D Structure
2D structure of Taurohyodeoxycholic acid
CAS: 2958-04-5
CID: 119046
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

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289934-01Taurohyodeoxycholic acid
E7250Taurohyodeoxycholic acid sodium
HY-114360A-01Taurohyodeoxycholic acid (sodium)
AR-C07430-01Taurohyodeoxycholic Acid-d5
466850-01Taurohyodeoxycholic Acid-d4
T8092-01Taurohyodeoxycholic acid sodium salt
HY-114360AS1Taurohyodeoxycholic acid-d4 (sodium)
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