Metabolite Phenolic glucuronide

Name

Phenolic glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 270.2354
Monoisotopic: 270.073952802

Chemical Formula

C₁₂H₁₄O₇

InChI Key

WVHAUDNUGBNUDZ-GOVZDWNOSA-N

InChI

InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4r-9420000000-0fefaf020bae70afa938
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05e9-0930000000-28a6ae12f9e7aceceb29
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1590000000-d9fdd76d9d3853a9d997
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kdj-1940000000-78d44621bb11adbbb11e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-9830000000-66d16b7d94b47993d556
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-9510000000-425071f2aafaf9300f44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-57ece8d3e9b3afcbe09a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.6941599	predicted	DarkChem Lite v0.1.0
[M-H]-	171.9278599	predicted	DarkChem Lite v0.1.0
[M-H]-	159.83972	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.0028599	predicted	DarkChem Lite v0.1.0
[M+H]+	173.2288599	predicted	DarkChem Lite v0.1.0
[M+H]+	162.19772	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.1795599	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.0398599	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.97949	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties