Metabolite Gemfibrozil 1-beta-glucuronide

Name

Gemfibrozil 1-beta-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 426.4575
Monoisotopic: 426.188982558

Chemical Formula

C₂₁H₃₀O₉

InChI Key

CJMNXSKEVNPQOK-UHFFFAOYSA-N

InChI

InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)

IUPAC Name

6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC1=CC(OCCCC(C)(C)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(C)C=C1

Reactions

Gemfibrozil

Gemfibrozil 1-beta-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9222100000-0a57f95f5de6bc1ca6d9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0925300000-d76d70ffdcdcbb9479f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0961700000-92737408025c650dbcb6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056s-0900000000-783ac1627b254aa035f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fv-1901000000-7fef882845a2dd7d26dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-3900000000-a904047b342d2181d3b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-2911000000-8c67e255110309dbd9a9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.67973	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.03773	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.7708	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0247652
ChemSpider: 21896737

Predicted Properties

Property	Value	Source
Water Solubility	0.789 mg/mL	ALOGPS
logP	1.22	ALOGPS
logP	2.44	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.49	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	142.75 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	104.12 m³·mol^-1	Chemaxon
Polarizability	44.16 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Gemfibrozil 1-beta-glucuronide

Structure for Gemfibrozil 1-beta-glucuronide

Collision Cross Sections (CCS)