Metabolite 3,4-dihydroxyphenylethanol (DOPET)

Name
3,4-dihydroxyphenylethanol (DOPET)
Description
Not Available
Structure
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-2900000000-8d596359f3e8b95f4fa7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-0900000000-aa4d55a259ebc3952910
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-398b4b23c53421e922af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-9982eeca690c4b57aaf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2ab198dbe0b0af418db1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9500000000-0115c8c373625396905b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9300000000-1bf25096c2f58c7ae34d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-0900000000-aa4d55a259ebc3952910
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-398b4b23c53421e922af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-9982eeca690c4b57aaf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2ab198dbe0b0af418db1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9300000000-1bf25096c2f58c7ae34d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9500000000-0115c8c373625396905b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[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)
Human Metabolome Database
HMDB0005784
ChemSpider
74680
ChEBI
68889
ChEMBL
CHEMBL1950045
ZINC
ZINC000002379217
PDBe Ligand
975
Predicted Properties
PropertyValueSource
Water Solubility17.4 mg/mLALOGPS
logP0.13ALOGPS
logP0.89Chemaxon
logS-0.95ALOGPS
pKa (Strongest Acidic)9.45Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity41.59 m3·mol-1Chemaxon
Polarizability15.74 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon