Metabolite Dopamine 4-sulfate

Name

Dopamine 4-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 233.242
Monoisotopic: 233.035793157

Chemical Formula

C₈H₁₁NO₅S

InChI Key

DEKNNWJXAQTLFA-UHFFFAOYSA-N

InChI

InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

IUPAC Name

[4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid

SMILES

NCCC1=CC=C(OS(O)(=O)=O)C(O)=C1

Reactions

Dopamine

Dopamine 4-sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9640000000-1b7fc3a7c37ad38d60c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0960000000-f771585d02d99ec1e096
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-44d74f32c9179c501ce7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0900000000-ad2d62598bd02aacd75f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-5290000000-4c0eae04829932a3c858
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0frx-4900000000-80998075f7cf0f6ea07e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-9000000000-ede9591f0da6e8b323c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0960000000-f771585d02d99ec1e096
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-44d74f32c9179c501ce7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0900000000-ad2d62598bd02aacd75f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0frx-4900000000-80998075f7cf0f6ea07e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-5290000000-4c0eae04829932a3c858
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-9000000000-ede9591f0da6e8b323c9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.098536	predicted	DarkChem Lite v0.1.0
[M-H]-	158.747436	predicted	DarkChem Lite v0.1.0
[M-H]-	158.098536	predicted	DarkChem Lite v0.1.0
[M-H]-	158.747436	predicted	DarkChem Lite v0.1.0
[M-H]-	149.99384	predicted	DeepCCS 1.0 (2019)
[M-H]-	149.99384	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.872936	predicted	DarkChem Lite v0.1.0
[M+H]+	159.134836	predicted	DarkChem Lite v0.1.0
[M+H]+	158.872936	predicted	DarkChem Lite v0.1.0
[M+H]+	159.134836	predicted	DarkChem Lite v0.1.0
[M+H]+	152.35182	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.35182	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.422836	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.343136	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.422836	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.343136	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.44499	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.44499	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0004148
KEGG Compound: C13691
ChemSpider: 110461
ChEBI: 34729

Predicted Properties

Property	Value	Source
Water Solubility	3.76 mg/mL	ALOGPS
logP	-1.2	ALOGPS
logP	-0.054	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.1	Chemaxon
pKa (Strongest Basic)	9.64	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	109.85 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	53.24 m³·mol^-1	Chemaxon
Polarizability	21.59 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Dopamine 4-sulfate

Structure for Dopamine 4-sulfate

Collision Cross Sections (CCS)