Metabolite Etodolac acyl glucuronide

Name

Etodolac acyl glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 463.4777
Monoisotopic: 463.184231531

Chemical Formula

C₂₃H₂₉NO₉

InChI Key

XJZNMEMKZBFUIZ-JSXGDUDQSA-N

InChI

InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22?,23?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[(2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1

Reactions

Etodolac

Etodolac acyl glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-9531400000-7414ae421766ec8b3a8a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0030900000-80d5fe9fa3db46294ecf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dr-0071900000-bd83b072c5baeceb1ae1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fkm-0191200000-113f2ba3c71ccbc5e06d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-6954200000-e862990f24415c2ce698
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0571-1898100000-794c4b8687d43aba960c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1091100000-9b7b249616777993193b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.3534167	predicted	DarkChem Lite v0.1.0
[M-H]-	204.17764	predicted	DeepCCS 1.0 (2019)
[M+H]+	233.0585167	predicted	DarkChem Lite v0.1.0
[M+H]+	206.51793	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.8442167	predicted	DarkChem Lite v0.1.0
[M+Na]+	213.44267	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060916
ChemSpider: 35031817

Predicted Properties

Property	Value	Source
Water Solubility	0.572 mg/mL	ALOGPS
logP	1.49	ALOGPS
logP	1.5	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.11	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	158.54 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	113.46 m³·mol^-1	Chemaxon
Polarizability	47.22 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Etodolac acyl glucuronide

Structure for Etodolac acyl glucuronide

Collision Cross Sections (CCS)