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Chenodeoxycholic Acid 24-Acyl-Beta-D-glucuronide

CAT: 0572-TRC-C291910-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C291910-10MGSize:10 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
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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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