Metabolite 2,3-dikeogulonic acid

Name
2,3-dikeogulonic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 192.123
Monoisotopic: 192.027002598
Chemical Formula
C6H8O7
InChI Key
GJQWCDSAOUMKSE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)
IUPAC Name
4,5,6-trihydroxy-2,3-dioxohexanoic acid
SMILES
OCC(O)C(O)C(=O)C(=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-07kf-9800000000-07b1757e1cd605bb1247
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-9300000000-923b7e50d9f54b653039
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abi-9200000000-644b4762c40ab1d52e4c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-9100000000-0959e95715f0d9294eb9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-725fe83be97606dfc509
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-9000000000-d2caa70cbdc3dd316dfd
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.06874
predicted
DeepCCS 1.0 (2019)
[M+H]+138.89607
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.08557
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0062803
ChemSpider
17
Predicted Properties
PropertyValueSource
Water Solubility59.9 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.6Chemaxon
logS-0.51ALOGPS
pKa (Strongest Acidic)2.38Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area132.13 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity37.04 m3·mol-1Chemaxon
Polarizability15.43 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon