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Cholic Acid Acyl Glucuronide

CAT: 0572-TRC-A305350-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A305350-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
208038-30-6
Synonyms
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylic Acid; β-D-Glucopyranuronic Acid, 1-[(3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oate;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Molecular Formula
C30 H48 O11
Molecular Weight
584.696
InChI
InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]oxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Cholic Acid Acyl Glucuronide

Cholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic 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 cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).

CAS Number208038-30-6
PubChem CID126843475
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]oxyoxane-2-carboxylic acid
Molecular FormulaC30H48O11
Molecular Weight584.7
XLogP2
Topological Polar Surface Area194
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity991
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([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI
InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
InChIKey
AIUGVBWFKAVAIZ-SXYQVCRBSA-N
Chemical Structure
2D Structure
2D structure of Cholic Acid Acyl Glucuronide
CAS: 208038-30-6
CID: 126843475
Formula: C30H48O11
MW: 584.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.7
XLogP32
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass584.31966234
Monoisotopic Mass584.31966234
Topological Polar Surface Area194 Ų
Heavy Atom Count41
Formal Charge0
Complexity991
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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469721-01β-Hyodeoxycholic Acid Acyl Glucuronide
AR-H07506-01Hexadecanedioic Acid Acyl Glucuronide
AR-U01165-01Norursodeoxycholic Acid Acyl Glucuronide
AR-F02235-01Fusidic Acid Acyl Glucuronide
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