Acetylsalicylic acid acyl-beta-D-glucuronide
PubChem CID
29971035
Structure
Molecular Formula
Synonyms
- 24719-72-0
- ACETYLSALICYLIC ACID ACYL-BETA-D-GLUCURONIDE
- Aspirin-acyl--D-glucuronide
- (2S,3S,4S,5R,6S)-6-(2-acetyloxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- 2-Acetylsalicylic acid acyl-b-D-glucuronide
Molecular Weight
356.28 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2009-05-28
- Modify:2025-01-18
Chemical Structure Depiction
(2S,3S,4S,5R,6S)-6-(2-acetyloxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
VHJPVKQXMOFZPM-HJHSNUOESA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(=O)OC1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H16O10
Computed by PubChem 2.2 (PubChem release 2024.11.20)
24719-72-0
- 24719-72-0
- ACETYLSALICYLIC ACID ACYL-BETA-D-GLUCURONIDE
- Aspirin-acyl--D-glucuronide
- (2S,3S,4S,5R,6S)-6-(2-acetyloxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- 2-Acetylsalicylic acid acyl-b-D-glucuronide
- ss-D-Glucopyranuronic acid, 1-[2-(acetyloxy)benzoate]; Glucopyranuronic acid, 1-salicylate monoacetate, ss-D- (8CI); Salicylic acid acetate, 1-ester with ss-D-glucopyranosiduronic acid (8CI)
- Aspirin-acyl-beta-D-glucuronide
- DTXSID80652420
- AKOS030211068
- HY-W338768
- Acetylsalicylic Acid Acyl-?-D-glucuronide
- Acetylsalicylic Acid Acyl- beta -D-glucuronide
- W-202032
- 1-O-[2-(Acetyloxy)benzoyl]-beta-D-glucopyranuronic acid
- (2S,3S,4S,5R,6S)-6-((2-Acetoxybenzoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
356.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-0.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
356.07434670 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
356.07434670 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
160 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
520
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox1-O-[2-(Acetyloxy)benzoyl]-beta-D-glucopyranuronic acidhttps://comptox.epa.gov/dashboard/DTXSID80652420
- Wikidata1-O-[2-(Acetyloxy)benzoyl]-beta-D-glucopyranuronic acidhttps://www.wikidata.org/wiki/Q82565935
- PubChem
CONTENTS