Metabolite Dopamine quinone

Name
Dopamine quinone
Description
Not Available
Structure
Synonyms
Not Available
UNII
CF3WT5K23D
CAS number
Not Available
Weight
Average: 151.1626
Monoisotopic: 151.063328537
Chemical Formula
C8H9NO2
InChI Key
PQPXZWUZIOASKS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2
IUPAC Name
4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
SMILES
NCCC1=CC(=O)C(=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9500000000-ef1bf7d630ebccb27612
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-7678881bad7e6f78c448
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-d515ebd4dc34af9390c3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ku-3900000000-4b4b4a73c5ab039018e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-2900000000-c67b63c036a51248b8ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-9600000000-b59eb8cebedc71933390
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9400000000-4b00beb8015466c0199b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.3961896
predicted
DarkChem Lite v0.1.0
[M-H]-135.2369896
predicted
DarkChem Lite v0.1.0
[M-H]-131.61191
predicted
DeepCCS 1.0 (2019)
[M+H]+135.9624896
predicted
DarkChem Lite v0.1.0
[M+H]+136.1706896
predicted
DarkChem Lite v0.1.0
[M+H]+135.44202
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.3777896
predicted
DarkChem Lite v0.1.0
[M+Na]+135.1929896
predicted
DarkChem Lite v0.1.0
[M+Na]+144.78291
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0012219
KEGG Compound
C17755
ChemSpider
142759
ChEBI
74684
Predicted Properties
PropertyValueSource
Water Solubility6.8 mg/mLALOGPS
logP-0.29ALOGPS
logP0.47Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)10.08Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.16 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity43.65 m3·mol-1Chemaxon
Polarizability15.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon