Glycoursodeoxycholic acid

CAT: 0127-BUP00193-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00193-01Size:5 mg

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CAS Number

64480-66-6

Synonyms

Ursodeoxycholylglycine, GUDCA

Purity

=98%

Smiles

C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Chemical Information

Glycoursodeoxycholic acid

Glycoursodeoxycholic acid is a bile acid glycine conjugate derived from ursoodeoxycholic acid. It has a role as a neuroprotective agent and a human blood serum metabolite. It is a N-acylglycine and a bile acid glycine conjugate. It is functionally related to an ursodeoxycholic acid. It is a conjugate acid of a glycoursodeoxycholate.

CAS Number	64480-66-6
PubChem CID	12310288
IUPAC Name	2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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
Molecular Formula	C26H43NO5
Molecular Weight	449.6
XLogP	4.3
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	32
Formal Charge	0
Complexity	727

SMILES

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

InChIKey

GHCZAUBVMUEKKP-XROMFQGDSA-N

Chemical Structure

2D Structure

CAS: 64480-66-6

CID: 12310288

Formula: C26H43NO5

MW: 449.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	449.6
XLogP3	4.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	449.31412347
Monoisotopic Mass	449.31412347
Topological Polar Surface Area	107 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	727
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
FG23694-01	Glycoursodeoxycholic acid
HY-N1424R-01	Glycoursodeoxycholic acid (Standard)
AR-U01162-01	Glycoursodeoxycholic Acid-d5

Glycoursodeoxycholic acid

Chemical Information

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