Metabolite Erythrulose

Name
Erythrulose
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
HS4GKH53PR
CAS number
Not Available
Weight
Average: 120.104
Monoisotopic: 120.042258738
Chemical Formula
C4H8O4
InChI Key
UQPHVQVXLPRNCX-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2
IUPAC Name
1,3,4-trihydroxybutan-2-one
SMILES
OCC(O)C(=O)CO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000g-9000000000-c6561d0dcfe64fb9fbe8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kgo-9200000000-a38d5828e4e09af436da
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-9000000000-7343569424fa9b501fc0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-5a313e25858bd20c9663
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-7ab8cddadac45c20338d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-bb03e66a43ae6df0e057
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.80217
predicted
DeepCCS 1.0 (2019)
[M+H]+126.62364
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.13004
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C02022
ChemSpider
142596
ChEBI
23958
Wikipedia
Erythrulose
Predicted Properties
PropertyValueSource
Water Solubility915.0 mg/mLALOGPS
logP-2ALOGPS
logP-2Chemaxon
logS0.88ALOGPS
pKa (Strongest Acidic)12.54Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area77.76 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity25.64 m3·mol-1Chemaxon
Polarizability10.86 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon