Metabolite hydroquinone glucuronide

Name

hydroquinone glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7UQ83N5MHX

CAS number

Not Available

Weight

Average: 300.263
Monoisotopic: 300.084517475

Chemical Formula

C₁₃H₁₆O₈

InChI Key

IIIYQTWIVYFTAL-VROMJZNISA-N

InChI

InChI=1S/C13H16O8/c14-5-1-3-6(4-2-5)21-12-7(13(19)20)8(15)9(16)10(17)11(12)18/h1-4,7-12,14-18H,(H,19,20)/t7-,8-,9+,10-,11?,12?/m1/s1

IUPAC Name

(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-(4-hydroxyphenoxy)cyclohexane-1-carboxylic acid

SMILES

O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(OC2=CC=C(O)C=C2)C1O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0921000000-e3bc88452931443f2007
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-022a-0940000000-e102e081fa0abed0cacb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-1391000000-6fff92ef091ace9c6359
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06ya-0920000000-519b5976207927c39139
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3930000000-290d9247ac338a8e4168
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-7940000000-111c56bd0b858db32d8a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.77402	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.16959	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.56604	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties