Metabolite Epinephrine glucuronide

Name

Epinephrine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 359.3285
Monoisotopic: 359.121631275

Chemical Formula

C₁₅H₂₁NO₉

InChI Key

BLTFFSZSAZRUSC-FYRJOLOESA-N

InChI

InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-9(7(17)4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10-,11-,12+,13-,15+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid

SMILES

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

Reactions

Epinephrine

Epinephrine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9133000000-f32f7fcd9654380d0db0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0904000000-293f6aea7ecaecba27d9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0209000000-3b2da35100e7678787dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0903000000-2317b6780423b5d1fa79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08mu-4962000000-1b102ea2f5922895b8b5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fxt-2930000000-e302ec3638859b9bf652
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08gi-1921000000-798bf796ede5a3dcd015

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.2918618	predicted	DarkChem Lite v0.1.0
[M-H]-	176.71138	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.9209618	predicted	DarkChem Lite v0.1.0
[M+H]+	179.10693	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.0405618	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.01945	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010336
ChemSpider: 30776589
ChEBI: 165186

Predicted Properties

Property	Value	Source
Water Solubility	41.8 mg/mL	ALOGPS
logP	-1.3	ALOGPS
logP	-4.1	Chemaxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	2.73	Chemaxon
pKa (Strongest Basic)	9.14	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	168.94 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	81.24 m³·mol^-1	Chemaxon
Polarizability	34.37 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Epinephrine glucuronide

Structure for Epinephrine glucuronide

Collision Cross Sections (CCS)