Metabolite 3-(3,4-dihydroxyphenyl)-2-methylpropionic acid

Name
3-(3,4-dihydroxyphenyl)-2-methylpropionic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
UDN2ACH9OW
CAS number
Not Available
Weight
Average: 196.1999
Monoisotopic: 196.073558872
Chemical Formula
C10H12O4
InChI Key
GIIOASILGOFVPI-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14)
IUPAC Name
3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
SMILES
CC(CC1=CC(O)=C(O)C=C1)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-0900000000-f492d54822e1a6e7a466
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0900000000-62ea3c2c7139a9123085
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-1900000000-2cde35999654dccfd9f5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0900000000-28c43bb3a4e36013bbaa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05aj-4900000000-f208249fcf3e38114f57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-7900000000-fb38ab15e5b4761da7bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lv-9600000000-0721b47fb72f44845991
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.5336866
predicted
DarkChem Lite v0.1.0
[M-H]-148.1254866
predicted
DarkChem Lite v0.1.0
[M-H]-135.95697
predicted
DeepCCS 1.0 (2019)
[M+H]+148.6318866
predicted
DarkChem Lite v0.1.0
[M+H]+146.8005866
predicted
DarkChem Lite v0.1.0
[M+H]+139.20149
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.0401866
predicted
DarkChem Lite v0.1.0
[M+Na]+146.8288866
predicted
DarkChem Lite v0.1.0
[M+Na]+148.23781
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060735
ChemSpider
15588229
ChEBI
173974
ChEMBL
CHEMBL496033
Predicted Properties
PropertyValueSource
Water Solubility1.98 mg/mLALOGPS
logP1.69ALOGPS
logP1.99Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)3.92Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area77.76 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity50.5 m3·mol-1Chemaxon
Polarizability19.39 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon