Metabolite Water

Name
Water
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 18.0153
Monoisotopic: 18.010564686
Chemical Formula
H2O
InChI Key
XLYOFNOQVPJJNP-UHFFFAOYSA-N
InChI
InChI=1S/H2O/h1H2
IUPAC Name
water
SMILES
O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-9000000000-940497ad1005c84fc1f1
Mass Spectrum (Electron Ionization)MSsplash10-014i-9000000000-f7ee14225b4277f6218c
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0940000000-08a1813d85727d668cf4
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4l-0980000000-5b109ff45e0e5e5051ae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-3c10d712de0a101f8fef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-f607d1cf161edb4c9053
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-3c10d712de0a101f8fef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-f607d1cf161edb4c9053
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-3c10d712de0a101f8fef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-f607d1cf161edb4c9053
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-3c10d712de0a101f8fef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-f607d1cf161edb4c9053
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-f607d1cf161edb4c9053
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-3c10d712de0a101f8fef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-f607d1cf161edb4c9053
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-3c10d712de0a101f8fef
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0002111
KEGG Compound
C00001
ChemSpider
937
ChEBI
15377
ChEMBL
CHEMBL1098659
PDBe Ligand
HOH
Wikipedia
Water
Predicted Properties
PropertyValueSource
logP-0.65Chemaxon
pKa (Strongest Acidic)15.7Chemaxon
pKa (Strongest Basic)-1.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area25.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity3.7 m3·mol-1Chemaxon
Polarizability1.51 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon