Showing Compound Card for Water (CDB004934)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (1018)transporters (75) Show 1692 proteinsXML
Show more...Show more...Show more...Show more...Show more...Show more...Show more...
Record Information
Version1.0
Created at2020-04-17 18:52:04 UTC
Updated at2020-12-07 19:11:19 UTC
CannabisDB IDCDB004934
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameWater
DescriptionWater, also known as dihydrogen oxide or [OH2], 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'. Water is a drug which is used for diluting or dissolving drugs for intravenous, intramuscular or subcutaneous injection, according to instructions of the manufacturer of the drug to be administered [fda label]. Water is an extremely weak basic (essentially neutral) compound (based on its pKa). An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. Water exists in all living species, ranging from bacteria to humans. In humans, water is involved in kidney function - descending limb of the loop of henle. Outside of the human body, Water has been detected, but not quantified in, several different foods, such as common grapes, sour cherries, shea tree, brassicas, and leeks. This could make water a potential biomarker for the consumption of these foods. Water is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Chemical FormulaH2O
Average Molecular Weight18.02
Monoisotopic Molecular Weight18.0106
IUPAC Namewater
Traditional Namewater
CAS Registry Number7732-18-5
SMILES
O
InChI Identifier
InChI=1S/H2O/h1H2
InChI KeyXLYOFNOQVPJJNP-UHFFFAOYSA-N
Chemical Taxonomy
Description 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:

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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-014i-9000000000-f7ee14225b4277f6218c2015-03-01View Spectrum
Predicted GC-MSWater, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9000000000-940497ad1005c84fc1f1Spectrum
Predicted GC-MSWater, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CD2Cl2, experimental)Spectrum
Pathways
Pathways
Protein Targets
Enzymes
Transporters
Metal Bindings
Receptors
Transcriptional Factors
Concentrations Data
Not Available
HMDB IDHMDB0002111
DrugBank IDDB09145
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030900
KNApSAcK IDNot Available
Chemspider ID937
KEGG Compound IDC00001
BioCyc IDWATER
BiGG ID33474
Wikipedia LinkWater
METLIN ID3194
PubChem Compound962
PDB IDNot Available
ChEBI ID15377
References
General ReferencesNot Available

Only showing the first 10 proteins. There are 1692 proteins in total.

Show All

Enzymes

Enzyme Details
1. 5'-nucleotidase
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes extracellular nucleotides into membrane permeable nucleosides.
Gene Name:
NT5E
Uniprot ID:
P21589
Molecular weight:
57948.125
Enzyme Details
2. Deoxycytidylate deaminase
General function:
Involved in zinc ion binding
Specific function:
Supplies the nucleotide substrate for thymidylate synthetase.
Gene Name:
DCTD
Uniprot ID:
P32321
Molecular weight:
21013.96
Enzyme Details
3. Cytosolic 5'-nucleotidase 1B
General function:
Involved in nucleotide binding
Specific function:
Dephosphorylates the 5' and 2'(3')-phosphates of deoxyribonucleotides. Helps to regulate adenosine levels (By similarity).
Gene Name:
NT5C1B
Uniprot ID:
Q96P26
Molecular weight:
68803.055
Enzyme Details
4. Cytosolic 5'-nucleotidase 1A
General function:
Involved in nucleotide binding
Specific function:
Dephosphorylates the 5' and 2'(3')-phosphates of deoxyribonucleotides and has a broad substrate specificity. Helps to regulate adenosine levels in heart during ischemia and hypoxia.
Gene Name:
NT5C1A
Uniprot ID:
Q9BXI3
Molecular weight:
41020.145
Enzyme Details
5. 5'(3')-deoxyribonucleotidase, cytosolic type
General function:
Involved in metal ion binding
Specific function:
Dephosphorylates the 5' and 2'(3')-phosphates of deoxyribonucleotides, with a preference for dUMP and dTMP, intermediate activity towards dGMP, and low activity towards dCMP and dAMP.
Gene Name:
NT5C
Uniprot ID:
Q8TCD5
Molecular weight:
Not Available
Enzyme Details
6. 5'(3')-deoxyribonucleotidase, mitochondrial
General function:
Involved in phosphatase activity
Specific function:
Dephosphorylates specifically the 5' and 2'(3')-phosphates of uracil and thymine deoxyribonucleotides, and so protects mitochondrial DNA replication from excess dTTP. Has only marginal activity towards dIMP and dGMP.
Gene Name:
NT5M
Uniprot ID:
Q9NPB1
Molecular weight:
Not Available
Enzyme Details
7. Acyl-coenzyme A thioesterase 12
General function:
Lipid transport and metabolism
Specific function:
Hydrolyzes acetyl-CoA to acetate and CoA.
Gene Name:
ACOT12
Uniprot ID:
Q8WYK0
Molecular weight:
62033.46
Enzyme Details
8. Fatty acid synthase
General function:
Involved in transferase activity
Specific function:
Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
Gene Name:
FASN
Uniprot ID:
P49327
Molecular weight:
273424.06
Enzyme Details
9. Hydroxymethylglutaryl-CoA synthase, mitochondrial
General function:
Involved in hydroxymethylglutaryl-CoA synthase activity
Specific function:
This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase.
Gene Name:
HMGCS2
Uniprot ID:
P54868
Molecular weight:
52481.065
Enzyme Details
10. Citrate synthase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups, acyl groups converted into alkyl on transfer
Specific function:
Not Available
Gene Name:
CS
Uniprot ID:
O75390
Molecular weight:
51712.025

Transporters

Enzyme Details
1. Fatty acid synthase
General function:
Involved in transferase activity
Specific function:
Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
Gene Name:
FASN
Uniprot ID:
P49327
Molecular weight:
273424.06
Enzyme Details
2. Serum paraoxonase/arylesterase 1
General function:
Involved in arylesterase activity
Specific function:
Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:
PON1
Uniprot ID:
P27169
Molecular weight:
39730.99
Enzyme Details
3. Putative adenosylhomocysteinase 2
General function:
Involved in adenosylhomocysteinase activity
Specific function:
Not Available
Gene Name:
AHCYL1
Uniprot ID:
O43865
Molecular weight:
53753.0
Enzyme Details
4. Nitric oxide synthase, inducible
General function:
Involved in oxidoreductase activity
Specific function:
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such COX2.
Gene Name:
NOS2
Uniprot ID:
P35228
Molecular weight:
131116.3
Enzyme Details
5. Cytosolic 10-formyltetrahydrofolate dehydrogenase
General function:
Involved in formyltetrahydrofolate dehydrogenase activity
Specific function:
Not Available
Gene Name:
ALDH1L1
Uniprot ID:
O75891
Molecular weight:
99752.535
Enzyme Details
6. Probable phospholipid-transporting ATPase IG
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP11C
Uniprot ID:
Q8NB49
Molecular weight:
129476.0
Enzyme Details
7. Probable phospholipid-transporting ATPase IH
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP11A
Uniprot ID:
P98196
Molecular weight:
129754.6
Enzyme Details
8. Plasma membrane calcium-transporting ATPase 3
General function:
Involved in ATP binding
Specific function:
This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of calcium out of the cell.
Gene Name:
ATP2B3
Uniprot ID:
Q16720
Molecular weight:
134196.025
Enzyme Details
9. Probable phospholipid-transporting ATPase VA
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP10A
Uniprot ID:
O60312
Molecular weight:
167686.6
Enzyme Details
10. Probable phospholipid-transporting ATPase IC
General function:
Involved in ATP binding
Specific function:
May play a role in the transport of aminophospholipids from the outer to the inner leaflet of various membranes and the maintenance of asymmetric distribution of phospholipids in the canicular membrane. May have a role in transport of bile acids into the canaliculus, uptake of bile acids from intestinal contents into intestinal mucosa or both
Gene Name:
ATP8B1
Uniprot ID:
O43520
Molecular weight:
143694.1

Only showing the first 10 proteins. There are 1692 proteins in total.

Show All