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Glycodeoxycholic acid monohydrate

CAT: 0013-GTR19189883-01Size: 100 mgDry Ice: NoHazardous: No
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Description
Glycodeoxycholic acid monohydrate
CAS Number
1079043-81-4
Field of Research
Metabolism Research
Smiles
O.[H][C@@]12CC[C@H] ([C@H] (C) CCC (=O) NCC (O) =O) [C@@]1 (C) [C@@H] (O) C[C@@]1 ([H]) [C@@]2 ([H]) CC[C@]2 ([H]) C[C@H] (O) CC[C@]12C
Molecular Formula
C26H45NO6
Molecular Weight
467.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Glycodeoxycholic acid free acid

Glycodeoxycholic Acid (hydrate) is a bile acid glycine conjugate.

CAS Number1079043-81-4
PubChem CID16219427
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]acetic acid;hydrate
Molecular FormulaC26H45NO6
Molecular Weight467.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity727
SMILES
C[C@H](CCC(=O)NCC(=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.O
InChI
InChI=1S/C26H43NO5.H2O/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);1H2/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1
InChIKey
DLOTUJUSJVIXDW-YEUHZSMFSA-N
Chemical Structure
2D Structure
2D structure of Glycodeoxycholic acid free acid
CAS: 1079043-81-4
CID: 16219427
Formula: C26H45NO6
MW: 467.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass467.32468816
Monoisotopic Mass467.32468816
Topological Polar Surface Area108 Ų
Heavy Atom Count33
Formal Charge0
Complexity727
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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