Metabolite Threosone

Name
Threosone
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 118.088
Monoisotopic: 118.026608673
Chemical Formula
C4H6O4
InChI Key
QIWGRQHMGMSMQJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2
IUPAC Name
3,4-dihydroxy-2-oxobutanal
SMILES
OCC(O)C(=O)C=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-819e58d28c307b29c7f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05my-9200000000-ce49c8202b080c531fc8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-dcf45dd66e2ae0544f15
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-65d5ee2e5e78701bc643
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a707195a5974a51dad31
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-b8a1ae84502859c68d85
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.11074
predicted
DeepCCS 1.0 (2019)
[M+H]+125.54671
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.2346
predicted
DeepCCS 1.0 (2019)
ChemSpider
16146439
Predicted Properties
PropertyValueSource
Water Solubility507.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.1Chemaxon
logS0.63ALOGPS
pKa (Strongest Acidic)12.49Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity24.79 m3·mol-1Chemaxon
Polarizability9.99 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon