Metabolite 2-mercaptopropionic acid

Name
2-mercaptopropionic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
O5U6967KGF
CAS number
Not Available
Weight
Average: 106.144
Monoisotopic: 106.008850126
Chemical Formula
C3H6O2S
InChI Key
PMNLUUOXGOOLSP-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
IUPAC Name
2-sulfanylpropanoic acid
SMILES
CC(S)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-08ou-9100000000-1ddf1e7864794c2a9d67
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-9700000000-96f38d17859f6b04bf34
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-4900000000-96c2db7d9e72d4ddf493
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-b40de130463861971e54
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-380683976987a7e68dbc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-9000000000-f64c0011d89765f2db80
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-d2bb1c4ee562749a17b6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-111.790234
predicted
DarkChem Lite v0.1.0
[M-H]-129.5742
predicted
DeepCCS 1.0 (2019)
[M+H]+132.37166
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.54597
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0031520
ChemSpider
56121
ChEBI
47872
ChEMBL
CHEMBL2158192
Predicted Properties
PropertyValueSource
Water Solubility16.5 mg/mLALOGPS
logP0.62ALOGPS
logP0.57Chemaxon
logS-0.81ALOGPS
pKa (Strongest Acidic)4.35Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity24.97 m3·mol-1Chemaxon
Polarizability10.04 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon