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Chenodeoxycholic Acid 24-Acyl-Beta-D-glucuronide

CAT: 0572-TRC-C291910-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C291910-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
208038-27-1
Synonyms
1-[(3α,5β,7α)-3,7-Dihydroxycholan-24-oate] β-D-Glucopyranuronic Acid;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
O[C@@H]1C[C@]2([H])C[C@H](O)CC[C@]2(C)[C@]3([H])[C@]1([H])[C@@]4([H])[C@]([C@@]([H])([C@H](C)CCC(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O5)=O)CC4)(C)CC3
Molecular Formula
C30H48O10
Molecular Weight
568.7
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(2S,3S,4S,5R,6S)-6-((4R)-4-((3R,5S,7R,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)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Chenodeoxycholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It is functionally related to a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).

CAS Number208038-27-1
PubChem CID71314663
IUPAC Name(2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5S,7R,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]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC30H48O10
Molecular Weight568.7
XLogP3.4
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity959
SMILES
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI
InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
InChIKey
ZTJBLIAPAIPNJE-BWGRGVIUSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-6-((4R)-4-((3R,5S,7R,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)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 208038-27-1
CID: 71314663
Formula: C30H48O10
MW: 568.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.7
XLogP33.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass568.32474772
Monoisotopic Mass568.32474772
Topological Polar Surface Area174 Ų
Heavy Atom Count40
Formal Charge0
Complexity959
Isotope Atom Count0
Defined Atom Stereocenter Count15
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
MBS6035134-01Chenodeoxycholic Acid 24-Acyl-beta-D-glucuronide
HY-W585920-01Chenodeoxycholic acid 24-acyl-β-D-glucuronide
MC16651-01Chenodeoxycholic acid 24-acyl-b-D-glucuronide
AR-C07080-01Chenodeoxycholic Acid 24-Acyl-ß-D-Glucuronide
163046Chenodeoxycholic Acid 24-Acyl-β-D-glucuronide Allyl Ester
HY-W756134-01Chenodeoxycholic acid 24-acyl-β-D-glucuronide-d5 (sodium)
C8629-1Chenodeoxycholic acid-3-β-D-glucuronide
444290Chenodeoxycholic Acid-d5 24-Acyl-β-D-glucuronide Sodium Salt (contains d0 up to 2%)
AR-C07078-01Chenodeoxycholic Acid-3-ß-D-Glucuronide
T84946-01Chenodeoxycholic Acid 3-Glucuronide

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