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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:36 UTC
Update Date2017-12-31 18:49:22 UTC
HMDB IDHMDB0002111
Secondary Accession Numbers
  • HMDB02111
Metabolite Identification
Common NameWater
DescriptionWater is a chemical substance that is essential to all known forms of life. It appears colorless to the naked eye in small quantities, though it is actually slightly blue in color. It covers 71% of Earth's surface. Current estimates suggest that there are 1.4 billion cubic kilometers (330 million m3) of it available on Earth, and it exists in many forms. It appears mostly in the oceans (saltwater) and polar ice caps, but it is also present as clouds, rain water, rivers, freshwater aquifers, lakes, and sea ice. Water in these bodies perpetually moves through a cycle of evaporation, precipitation, and runoff to the sea. Clean water is essential to human life. In many parts of the world, it is in short supply. From a biological standpoint, water has many distinct properties that are critical for the proliferation of life that set it apart from other substances. It carries out this role by allowing organic compounds to react in ways that ultimately allow replication. All known forms of life depend on water. Water is vital both as a solvent in which many of the body's solutes dissolve and as an essential part of many metabolic processes within the body. Metabolism is the sum total of anabolism and catabolism. In anabolism, water is removed from molecules (through energy requiring enzymatic chemical reactions) in order to grow larger molecules (e.g. starches, triglycerides and proteins for storage of fuels and information). In catabolism, water is used to break bonds in order to generate smaller molecules (e.g. glucose, fatty acids and amino acids to be used for fuels for energy use or other purposes). Water is thus essential and central to these metabolic processes. Water is also central to photosynthesis and respiration. Photosynthetic cells use the sun's energy to split off water's hydrogen from oxygen. Hydrogen is combined with CO2 (absorbed from air or water) to form glucose and release oxygen. All living cells use such fuels and oxidize the hydrogen and carbon to capture the sun's energy and reform water and CO2 in the process (cellular respiration). Water is also central to acid-base neutrality and enzyme function. An acid, a hydrogen ion (H+, that is, a proton) donor, can be neutralized by a base, a proton acceptor such as hydroxide ion (OH-) to form water. Water is considered to be neutral, with a pH (the negative log of the hydrogen ion concentration) of 7. Acids have pH values less than 7 while bases have values greater than 7. Stomach acid (HCl) is useful to digestion. However, its corrosive effect on the esophagus during reflux can temporarily be neutralized by ingestion of a base such as aluminum hydroxide to produce the neutral molecules water and the salt aluminum chloride. Human biochemistry that involves enzymes usually performs optimally around a biologically neutral pH of 7.4. (Wikipedia).
Structure
Thumb
Synonyms
ValueSource
[OH2]ChEBI
AcquaChEBI
AguaChEBI
AquaChEBI
BOUND waterChEBI
DihydridooxygenChEBI
Dihydrogen oxideChEBI
eauChEBI
H2OChEBI
HOHChEBI
Hydrogen hydroxideChEBI
WasserChEBI
SteamHMDB
Hydrogen oxideMeSH
Chemical FormulaH2O
Average Molecular Weight18.0153
Monoisotopic Molecular Weight18.010564686
IUPAC Namewater
Traditional Namewater
CAS Registry Number7732-18-5
SMILES
O
InChI Identifier
InChI=1S/H2O/h1H2
InChI KeyXLYOFNOQVPJJNP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous other non-metal compounds
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous other non metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point0 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility55.5 mol/LNot Available
LogP-1.38HANSCH,C ET AL. (1995)
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 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity3.7 m³·mol⁻¹ChemAxon
Polarizability1.51 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-940497ad1005c84fc1f1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0006-0940000000-08a1813d85727d668cf4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4l-0980000000-5b109ff45e0e5e5051aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-1a741e1ffb75284635fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-1a741e1ffb75284635fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-1a741e1ffb75284635fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-a2a06393708ba68baab0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-a2a06393708ba68baab0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-a2a06393708ba68baab0View in MoNA
MSMass Spectrum (Electron Ionization)splash10-014i-9000000000-f7ee14225b4277f6218cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Mitochondria
  • Nucleus
  • Lysosome
  • Endoplasmic reticulum
  • Golgi apparatus
  • Peroxisome
Biospecimen Locations
  • Amniotic Fluid
  • Aqueous Humour
  • Ascites Fluid
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Lymph
  • Saliva
  • Sweat
  • Tears
Tissue Location
  • All Tissues
Pathways
NameSMPDB/PathwhizKEGG
11-beta-hydroxylase deficiency (CYP11B1)ThumbThumb?image type=greyscaleThumb?image type=simpleNot Available
17-alpha-hydroxylase deficiency (CYP17)ThumbThumb?image type=greyscaleThumb?image type=simpleNot Available
17-Beta Hydroxysteroid Dehydrogenase III DeficiencyThumbThumb?image type=greyscaleThumb?image type=simpleNot Available
2-aminoadipic 2-oxoadipic aciduriaThumbThumb?image type=greyscaleThumb?image type=simpleNot Available
2-Hydroxyglutric Aciduria (D And L Form)ThumbThumb?image type=greyscaleThumb?image type=simpleNot Available
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Amniotic FluidDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
Aqueous HumourDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
Ascites FluidDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
Breast MilkDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
LymphDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
SweatDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
TearsDetected and Quantified55,000,000 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09145
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013390
KNApSAcK IDNot Available
Chemspider ID937
KEGG Compound IDC00001
BioCyc IDWATER
BiGG ID33474
Wikipedia LinkWater
METLIN ID3194
PubChem Compound962
PDB IDHOH
ChEBI ID15377
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Only showing the first 10 proteins. There are 1159 proteins in total.

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
This is a copper-containing oxidase that functions in the formation of pigments such as melanins and other polyphenolic compounds. Catalyzes the rate-limiting conversions of tyrosine to DOPA, DOPA to DOPA-quinone and possibly 5,6-dihydroxyindole to indole-5,6 quinone.
Gene Name:
TYR
Uniprot ID:
P14679
Molecular weight:
60392.69
Reactions
L-Dopa + Oxygen → Dopaquinone + Waterdetails
L-Tyrosine + Oxygen → Dopaquinone + Waterdetails
L-Tyrosine + Oxygen → L-Dopa + Waterdetails
L-Dopa + L-Tyrosine + Oxygen → Dopaquinone + L-Dopa + Waterdetails
Hydroquinone + Oxygen → Quinone + Waterdetails
Tyramine + Oxygen + NADH + Hydrogen Ion → Dopamine + NAD + Waterdetails
(S)-N-Methylcoclaurine + Oxygen + Reduced acceptor → (S)-3-Hydroxy-N-methylcoclaurine + Water + Acceptordetails
5,6-Dihydroxyindole + Oxygen → Indole-5,6-quinone + Waterdetails
General function:
Involved in zinc ion binding
Specific function:
Not Available
Gene Name:
ADH1B
Uniprot ID:
P00325
Molecular weight:
39835.17
Reactions
Chloral hydrate + NADH + Hydrogen Ion → 2,2,2-Trichloroethanol + NAD + Waterdetails
General function:
Involved in zinc ion binding
Specific function:
Not Available
Gene Name:
ADH1C
Uniprot ID:
P00326
Molecular weight:
39867.27
Reactions
Chloral hydrate + NADH + Hydrogen Ion → 2,2,2-Trichloroethanol + NAD + Waterdetails
General function:
Involved in zinc ion binding
Specific function:
Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
Gene Name:
ADH5
Uniprot ID:
P11766
Molecular weight:
39723.945
Reactions
Chloral hydrate + NADH + Hydrogen Ion → 2,2,2-Trichloroethanol + NAD + Waterdetails
General function:
Involved in oxidoreductase activity
Specific function:
Involved in the biosynthesis of glycosaminoglycans; hyaluronan, chondroitin sulfate, and heparan sulfate.
Gene Name:
UGDH
Uniprot ID:
O60701
Molecular weight:
47602.08
Reactions
Uridine diphosphate glucose + NAD + Water → Uridine diphosphate glucuronic acid + NADHdetails
Uridine diphosphate glucose + Water + NAD → Uridine diphosphate glucuronic acid + NADH + Hydrogen Iondetails
General function:
Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:
Not Available
Gene Name:
NSDHL
Uniprot ID:
Q15738
Molecular weight:
41899.99
General function:
Involved in catalytic activity
Specific function:
Inosine 5'-phosphate + NAD(+) + H(2)O = xanthosine 5'-phosphate + NADH
Gene Name:
IMPDH1
Uniprot ID:
A4D0Z6
Molecular weight:
64319.3
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth. Could also have a single-stranded nucleic acid-binding activity and could play a role in RNA and/or DNA metabolism. It may also have a role in the development of malignancy and the growth progression of some tumors.
Gene Name:
IMPDH2
Uniprot ID:
P12268
Molecular weight:
55804.495
Reactions
Inosinic acid + NAD + Water → Xanthylic acid + NADHdetails
Inosinic acid + NAD + Water → Xanthylic acid + NADH + Hydrogen Iondetails
6-Thioinosine-5'-monophosphate + NAD + Water → 6-Thioxanthine 5'-monophosphate + NADH + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
Responsible for the reduction of the keto group on the C-3 of sterols.
Gene Name:
HSD17B7
Uniprot ID:
P56937
Molecular weight:
38205.77
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
An aldehyde + NAD + Water → a carboxylate + NADHdetails
2,5-Dioxopentanoate + NADP + Water → Oxoglutaric acid + NADPH + Hydrogen Iondetails
Aldehyde + NAD + Water → Fatty acid + NADH + Hydrogen Iondetails
Acetaldehyde + NAD + Water → Acetic acid + NADH + Hydrogen Iondetails
Acetaldehyde + NADP + Water → Acetic acid + NADPH + Hydrogen Iondetails
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Glyceraldehyde + NAD + Water → Glyceric acid + NADH + Hydrogen Iondetails
4-Aminobutyraldehyde + NADP + Water → gamma-Aminobutyric acid + NADPH + Hydrogen Iondetails
4-Aminobutyraldehyde + NAD + Water → gamma-Aminobutyric acid + NADH + Hydrogen Iondetails
Indoleacetaldehyde + NAD + Water → Indoleacetic acid + NADH + Hydrogen Iondetails
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
D-Glucurono-6,3-lactone + NAD + Water → Glucaric acid + NADH + Hydrogen Iondetails
4-Trimethylammoniobutanal + NAD + Water → 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
(S)-Methylmalonic acid semialdehyde + NAD + Water → Methylmalonic acid + NADH + Hydrogen Iondetails
Imidazole-4-acetaldehyde + NAD + Water → Imidazoleacetic acid + NADH + Hydrogen Iondetails
3a,7a-Dihydroxy-5b-cholestan-26-al + NAD + Water → 3a,7a-Dihydroxy-5b-cholestanate + NADH + Hydrogen Iondetails
5-Hydroxyindoleacetaldehyde + NAD + Water → 5-Hydroxyindoleacetic acid + Hydrogen Ion + NADHdetails
N4-Acetylaminobutanal + NAD + Water → 4-Acetamidobutanoic acid + NADH + Hydrogen Iondetails
trans-3-Chloroallyl aldehyde + Water → trans-3-Chloroacrylic acid + Hydrogen Iondetails
cis-3-Chloroallyl aldehyde + Water → cis-3-Chloroacrylic acid + Hydrogen Iondetails
Chloroacetaldehyde + NAD + Water → Chloroacetic acid + NADH + Hydrogen Iondetails
Perillyl aldehyde + Water + NAD → Perillic acid + NADH + Hydrogen Iondetails

Transporters

General function:
Involved in ATP binding
Specific function:
Involved in the export of copper out of the cells, such as the efflux of hepatic copper into the bile.
Gene Name:
ATP7B
Uniprot ID:
P35670
Molecular weight:
157261.34
General function:
Involved in ATP binding
Specific function:
May supply copper to copper-requiring proteins within the secretory pathway, when localized in the trans-Golgi network. Under conditions of elevated extracellular copper, it relocalized to the plasma membrane where it functions in the efflux of copper from cells.
Gene Name:
ATP7A
Uniprot ID:
Q04656
Molecular weight:
163372.275

Only showing the first 10 proteins. There are 1159 proteins in total.