Metabolite Carbonate

Name
Carbonate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 60.0089
Monoisotopic: 59.984743866
Chemical Formula
CO3
InChI Key
BVKZGUZCCUSVTD-UHFFFAOYSA-L
InChI
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
IUPAC Name
carbonate
SMILES
[O-]C([O-])=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-93.1937509
predicted
DarkChem Lite v0.1.0
[M-H]-93.2964509
predicted
DarkChem Lite v0.1.0
[M-H]-110.81642
predicted
DeepCCS 1.0 (2019)
[M-H]-93.1937509
predicted
DarkChem Lite v0.1.0
[M-H]-93.2964509
predicted
DarkChem Lite v0.1.0
[M-H]-110.81642
predicted
DeepCCS 1.0 (2019)
[M+H]+112.64902
predicted
DeepCCS 1.0 (2019)
[M+H]+112.64902
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.36902
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.36902
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0031453
ChemSpider
18519
BindingDB
26987
ChEBI
41609
PDBe Ligand
CO3
Wikipedia
Carbonate
Predicted Properties
PropertyValueSource
Water Solubility756.0 mg/mLALOGPS
logP-0.53ALOGPS
logP0.25Chemaxon
logS0.9ALOGPS
pKa (Strongest Acidic)6.05Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area63.19 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity31.17 m3·mol-1Chemaxon
Polarizability3.52 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon