Milk Composition Database: Showing metabocard for Water (BMDB0002111)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:51:19 UTC

Update Date

2020-06-04 23:01:07 UTC

MCDB ID

BMDB0002111

Secondary Accession Numbers

BMDB02111

Metabolite Identification

Common Name

Water

Description

Water, 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 exists as a liquid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Water exists in all living species, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[OH2]	ChEBI
Acqua	ChEBI
Agua	ChEBI
Aqua	ChEBI
BOUND water	ChEBI
Dihydridooxygen	ChEBI
Dihydrogen oxide	ChEBI
eau	ChEBI
H2O	ChEBI
HOH	ChEBI
Hydrogen hydroxide	ChEBI
Wasser	ChEBI
Purified water	Kegg
Purified water in containers	Kegg
Water, purified	Kegg
Sterile purified water in containers	Kegg
Water for injection	Kegg
Water for injection in containers	Kegg
Sterile water	Kegg
Steam	HMDB
Hydrogen oxide	HMDB

Chemical Formula

H₂O

Average Molecular Weight

18.0153

Monoisotopic Molecular Weight

18.010564686

IUPAC Name

water

Traditional Name

water

CAS Registry Number

7732-18-5

SMILES

InChI Identifier

InChI=1S/H2O/h1H2

InChI Key

XLYOFNOQVPJJNP-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'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous other non-metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous other non-metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous other non metal

Molecular Framework

Not Available

External Descriptors

oxygen hydride (CHEBI:15377 )
mononuclear parent hydride (CHEBI:15377 )
inorganic hydroxy compound (CHEBI:15377 )
a small molecule (WATER )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	0 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	55.5 mol/L	Not Available
LogP	-1.38	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	-0.65	ChemAxon
pKa (Strongest Acidic)	15.7	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	25.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	3.7 m³·mol⁻¹	ChemAxon
Polarizability	1.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9000000000-940497ad1005c84fc1f1	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0006-0940000000-08a1813d85727d668cf4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4l-0980000000-5b109ff45e0e5e5051ae	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-1a741e1ffb75284635fc	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-1a741e1ffb75284635fc	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-1a741e1ffb75284635fc	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-a2a06393708ba68baab0	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-a2a06393708ba68baab0	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-a2a06393708ba68baab0	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-f607d1cf161edb4c9053	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-f607d1cf161edb4c9053	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-f607d1cf161edb4c9053	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-3c10d712de0a101f8fef	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-3c10d712de0a101f8fef	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-3c10d712de0a101f8fef	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-9000000000-f7ee14225b4277f6218c	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₂Cl₂, experimental)	Not Available	2015-03-01	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	48664191 uM	USDA Food Co...	details
Detected and Quantified	48697496 uM	USDA Food Co...	details
Detected and Quantified	49913129 uM	USDA Food Co...	details
Detected and Quantified	50401603 uM	USDA Food Co...	details
Detected and Quantified	48958385 uM	USDA Food Co...	details
Detected and Quantified	49258131 uM	USDA Food Co...	details
Detected and Quantified	49852070 uM	USDA Food Co...	details
Detected and Quantified	49913129 uM	USDA Food Co...	details
Detected and Quantified	49602283 uM	USDA Food Co...	details
Detected and Quantified	50168467 uM	USDA Food Co...	details
Detected and Quantified	50423806 uM	USDA Food Co...	details
Detected and Quantified	50423806 uM	USDA Food Co...	details
Detected and Quantified	48675293 uM	USDA Food Co...	details
Detected and Quantified	48686394 uM	USDA Food Co...	details
Detected and Quantified	49324740 uM	USDA Food Co...	details
Detected and Quantified	48686394 uM	USDA Food Co...	details
Detected and Quantified	49519019 uM	USDA Food Co...	details
Detected and Quantified	49519019 uM	USDA Food Co...	details
Detected and Quantified	48919529 uM	USDA Food Co...	details
Detected and Quantified	48919529 uM	USDA Food Co...	details