Metabolite Tolmetin glucuronide

Name

Tolmetin glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GC783NL4J5

CAS number

Not Available

Weight

Average: 433.4086
Monoisotopic: 433.137281339

Chemical Formula

C₂₁H₂₃NO₉

InChI Key

MEFIGCPEYJZFFC-ZFORQUDYSA-N

InChI

InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}oxy)oxane-2-carboxylic acid

SMILES

CN1C(CC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

Reactions

Tolmetin

Tolmetin glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-066r-9412100000-77dacc15b58f01cf7237
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-067l-0483900000-900f824f275e581be78e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-5900000000-7a6f7d30a6215f530139
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5i-0690500000-4d283e609b53bd750542
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-5922000000-26062b29d58d33ca6634
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btj-1965500000-2145477ae3b9d797abbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-1981200000-f5bf76a60396f3ad537d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.4317308	predicted	DarkChem Lite v0.1.0
[M-H]-	230.6401308	predicted	DarkChem Lite v0.1.0
[M-H]-	198.02248	predicted	DeepCCS 1.0 (2019)
[M+H]+	230.8797308	predicted	DarkChem Lite v0.1.0
[M+H]+	231.2795308	predicted	DarkChem Lite v0.1.0
[M+H]+	199.8474	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.2912308	predicted	DarkChem Lite v0.1.0
[M+Na]+	230.8880308	predicted	DarkChem Lite v0.1.0
[M+Na]+	205.4536	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0042044
ChemSpider: 137120
ChEBI: 168766
ZINC: ZINC000031456738

Predicted Properties

Property	Value	Source
Water Solubility	0.747 mg/mL	ALOGPS
logP	0.8	ALOGPS
logP	0.78	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.1	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	155.52 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	104.69 m³·mol^-1	Chemaxon
Polarizability	43.76 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Tolmetin glucuronide

Structure for Tolmetin glucuronide

Collision Cross Sections (CCS)