Metabolite Dopamine glucuronide

Name

Dopamine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 329.3026
Monoisotopic: 329.111066589

Chemical Formula

C₁₄H₁₉NO₈

InChI Key

CQASRCDNLNMIJY-BYNIDDHOSA-N

InChI

InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NCCC1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

Reactions

Dopamine

Dopamine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06wc-9352000000-343bd0f0b87468777501
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029i-0965000000-732de7e01614770ba3c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0109000000-11ea53fd889f9e844f9f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0920000000-6f57abaabd1b9f51493b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f9i-3942000000-8b6df6598342767c73b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01bi-0910000000-6dc8e8ae9ce3fd7b6d6a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-1920000000-a1605a9ffe6f232b410b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.7137856	predicted	DarkChem Lite v0.1.0
[M-H]-	177.09444	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.1208856	predicted	DarkChem Lite v0.1.0
[M+H]+	179.49	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.0742856	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.40254	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010329
ChemSpider: 2339915
ChEBI: 88776
ZINC: ZINC000033903112

Predicted Properties

Property	Value	Source
Water Solubility	17.0 mg/mL	ALOGPS
logP	-2.1	ALOGPS
logP	-3.4	Chemaxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.79	Chemaxon
pKa (Strongest Basic)	9.5	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	162.7 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	75.26 m³·mol^-1	Chemaxon
Polarizability	31.45 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 Dopamine glucuronide

Structure for Dopamine glucuronide

Collision Cross Sections (CCS)