Metabolite 3,4-dihydroxyphenylacetic acid (DOPAC)

Name
3,4-dihydroxyphenylacetic acid (DOPAC)
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 168.1467
Monoisotopic: 168.042258744
Chemical Formula
C8H8O4
InChI Key
CFFZDZCDUFSOFZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
IUPAC Name
2-(3,4-dihydroxyphenyl)acetic acid
SMILES
OC(=O)CC1=CC(O)=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)GC-MSsplash10-004i-0942000000-54f714e694a7c3daeaf4
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-004i-0931000000-c4bb79d921fb42cf1b40
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)GC-MSsplash10-00di-9310000000-9490bd0ec921894341f4
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-004i-0952000000-d45a1420d6ae61cb9169
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-3900000000-9badffe195f5e0ba98e0
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-0942000000-54f714e694a7c3daeaf4
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-0931000000-c4bb79d921fb42cf1b40
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9310000000-9490bd0ec921894341f4
GC-MS Spectrum - GC-MSGC-MSsplash10-004i-0952000000-d45a1420d6ae61cb9169
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-0931000000-3fab9c521f7f85372b94
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00di-0900000000-3e7377f36ca2547f4885
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00di-2900000000-60e1fc55d54131c2923e
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0fi0-9400000000-c63542b296bac95866e2
MS/MS Spectrum - , negativeLC-MS/MSsplash10-014i-0900000000-709dd9faccdbbb3dc088
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0900000000-644c7b026fdf5f2ebcb5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-00748f4a77d566dba7b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-b4ce86a1e7dc53ea8a2e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-a82ece99ad21a881cb90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-9100000000-d9c0bdaf6cf91499e7e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-9300000000-55c51b4d3b5ec2e8d9f8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0900000000-644c7b026fdf5f2ebcb5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-00748f4a77d566dba7b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-b4ce86a1e7dc53ea8a2e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-a82ece99ad21a881cb90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-9100000000-d9c0bdaf6cf91499e7e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-9300000000-55c51b4d3b5ec2e8d9f8
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.8570895
predicted
DarkChem Lite v0.1.0
[M-H]-138.7902895
predicted
DarkChem Lite v0.1.0
[M-H]-138.9245895
predicted
DarkChem Lite v0.1.0
[M-H]-138.9880895
predicted
DarkChem Lite v0.1.0
[M-H]-132.67073
predicted
DeepCCS 1.0 (2019)
[M-H]-138.8570895
predicted
DarkChem Lite v0.1.0
[M-H]-138.7902895
predicted
DarkChem Lite v0.1.0
[M-H]-138.9245895
predicted
DarkChem Lite v0.1.0
[M-H]-138.9880895
predicted
DarkChem Lite v0.1.0
[M-H]-132.67073
predicted
DeepCCS 1.0 (2019)
[M+H]+140.8738895
predicted
DarkChem Lite v0.1.0
[M+H]+139.1806895
predicted
DarkChem Lite v0.1.0
[M+H]+139.5084895
predicted
DarkChem Lite v0.1.0
[M+H]+140.7465895
predicted
DarkChem Lite v0.1.0
[M+H]+135.41808
predicted
DeepCCS 1.0 (2019)
[M+H]+140.8738895
predicted
DarkChem Lite v0.1.0
[M+H]+139.1806895
predicted
DarkChem Lite v0.1.0
[M+H]+139.5084895
predicted
DarkChem Lite v0.1.0
[M+H]+140.7465895
predicted
DarkChem Lite v0.1.0
[M+H]+135.41808
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.9395895
predicted
DarkChem Lite v0.1.0
[M+Na]+138.8875895
predicted
DarkChem Lite v0.1.0
[M+Na]+139.1303895
predicted
DarkChem Lite v0.1.0
[M+Na]+144.03763
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.9395895
predicted
DarkChem Lite v0.1.0
[M+Na]+138.8875895
predicted
DarkChem Lite v0.1.0
[M+Na]+139.1303895
predicted
DarkChem Lite v0.1.0
[M+Na]+144.03763
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001336
KEGG Compound
C01161
ChemSpider
532
BindingDB
52946
ChEBI
41941
ChEMBL
CHEMBL1284
ZINC
ZINC000000388555
PDBe Ligand
DHY
Predicted Properties
PropertyValueSource
Water Solubility7.23 mg/mLALOGPS
logP0.93ALOGPS
logP1Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.61Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area77.76 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity41.33 m3·mol-1Chemaxon
Polarizability15.71 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon