GLYCODEOXYCHOLIC ACID

CAT: 0127-BUP16783-03Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-BUP16783-03Size:1 g

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CAS Number

360-65-6

Purity

=98%

Smiles

[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])CCC2C[C@H](O)CC[C@]12C

Chemical Information

Glycodeoxycholic Acid

Glycodeoxycholic acid is a bile acid glycine 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 glycodeoxycholate.

CAS Number	360-65-6
PubChem CID	3035026
IUPAC Name	2-[[(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
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([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/C26H43NO5/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)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

InChIKey

WVULKSPCQVQLCU-BUXLTGKBSA-N

Chemical Structure

2D Structure

CAS: 360-65-6

CID: 3035026

Formula: C26H43NO5

MW: 449.6

Interactive 3D Structure

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View on PubChem Raw 3D data

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
AR-C02695-01	Glycodeoxycholic Acid
HY-N1427A-01	Glycodeoxycholic acid (monohydrate)
T38468-01	Glycodeoxycholic acid monohydrate
HY-W653999	Glycodeoxycholic acid-d5
HY-125731R-01	Glycodeoxycholic Acid (Standard)
HY-125731S1	Glycodeoxycholic acid-d6
ESS0547-01	Glycodeoxycholic Acid-D4

GLYCODEOXYCHOLIC ACID

Chemical Information

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