Metabolite Glucuronic acid

Name

Glucuronic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

M7Y086VB5G

CAS number

Not Available

Weight

Average: 194.1394
Monoisotopic: 194.042652674

Chemical Formula

C₆H₁₀O₇

InChI Key

AEMOLEFTQBMNLQ-WAXACMCWSA-N

InChI

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1

IUPAC Name

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

SMILES

O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a6s-5900000000-4145d7dbe91803d8047f
MS/MS Spectrum - Quattro_QQQ 10V, Negative	LC-MS/MS	splash10-0h9c-7900000000-36121a46a2890d86232e
MS/MS Spectrum - Quattro_QQQ 40V, Negative	LC-MS/MS	splash10-0ab9-9000000000-8c30084b43ecb0cf7818
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-3a39449d2e6aa10234be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2900000000-48ed0829b5fce66f8d71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-005a-2900000000-010a8307eb17a5b4a8cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a71-9500000000-c499dd509a03e2597d7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9100000000-bcbcf0fb9fe4df88bc0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0q29-9200000000-d90c328665d0b887bfa1
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	142.1709955	predicted	DarkChem Lite v0.1.0
[M-H]-	142.4212955	predicted	DarkChem Lite v0.1.0
[M-H]-	140.34566	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.7490955	predicted	DarkChem Lite v0.1.0
[M+H]+	143.9756955	predicted	DarkChem Lite v0.1.0
[M+H]+	142.74142	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.3218955	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.5363955	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.65396	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties