Metabolite 3,4-dihydroxyphenylethanol (DOPET)

Name

3,4-dihydroxyphenylethanol (DOPET)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 154.1632
Monoisotopic: 154.062994186

Chemical Formula

C₈H₁₀O₃

InChI Key

JUUBCHWRXWPFFH-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

IUPAC Name

4-(2-hydroxyethyl)benzene-1,2-diol

SMILES

OCCC1=CC(O)=C(O)C=C1

Reactions

Levodopa

Dopamine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-2900000000-8d596359f3e8b95f4fa7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05n0-0900000000-aa4d55a259ebc3952910
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0900000000-398b4b23c53421e922af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2900000000-9982eeca690c4b57aaf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-2ab198dbe0b0af418db1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9500000000-0115c8c373625396905b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9300000000-1bf25096c2f58c7ae34d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05n0-0900000000-aa4d55a259ebc3952910
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0900000000-398b4b23c53421e922af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2900000000-9982eeca690c4b57aaf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-2ab198dbe0b0af418db1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9300000000-1bf25096c2f58c7ae34d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9500000000-0115c8c373625396905b
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	134.766546	predicted	DarkChem Lite v0.1.0
[M-H]-	134.752246	predicted	DarkChem Lite v0.1.0
[M-H]-	134.897546	predicted	DarkChem Lite v0.1.0
[M-H]-	128.46571	predicted	DeepCCS 1.0 (2019)
[M-H]-	134.766546	predicted	DarkChem Lite v0.1.0
[M-H]-	134.752246	predicted	DarkChem Lite v0.1.0
[M-H]-	134.897546	predicted	DarkChem Lite v0.1.0
[M-H]-	128.46571	predicted	DeepCCS 1.0 (2019)
[M+H]+	135.406546	predicted	DarkChem Lite v0.1.0
[M+H]+	134.448246	predicted	DarkChem Lite v0.1.0
[M+H]+	135.041546	predicted	DarkChem Lite v0.1.0
[M+H]+	132.29633	predicted	DeepCCS 1.0 (2019)
[M+H]+	135.406546	predicted	DarkChem Lite v0.1.0
[M+H]+	134.448246	predicted	DarkChem Lite v0.1.0
[M+H]+	135.041546	predicted	DarkChem Lite v0.1.0
[M+H]+	132.29633	predicted	DeepCCS 1.0 (2019)
[M+Na]+	134.437546	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.582646	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.342346	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.65887	predicted	DeepCCS 1.0 (2019)
[M+Na]+	134.437546	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.582646	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.342346	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.65887	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0005784
ChemSpider: 74680
ChEBI: 68889
ChEMBL: CHEMBL1950045
ZINC: ZINC000002379217
PDBe Ligand: 975

Predicted Properties

Property	Value	Source
Water Solubility	17.4 mg/mL	ALOGPS
logP	0.13	ALOGPS
logP	0.89	Chemaxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	9.45	Chemaxon
pKa (Strongest Basic)	-2.4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	60.69 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	41.59 m³·mol^-1	Chemaxon
Polarizability	15.74 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3,4-dihydroxyphenylethanol (DOPET)

Structure for 3,4-dihydroxyphenylethanol (DOPET)

Collision Cross Sections (CCS)