Showing metabocard for Water (MMDBc0029498)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:24:43 UTC
Update Date2024-09-29 07:44:27 UTC
Metabolite IDMMDBc0029498
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. Water is vital both as a solvent in which many of the solutes dissolve and as an essential part of many metabolic processes within the living organisms. 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 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. (Wikipedia )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb488da5d8>


  Mrv1652309042000262D          

  1  0  0  0  0  0            999 V2000
   25.6983  -15.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb488da5d8>

HMDB0002111
     RDKit          3D
Water
  3  2  0  0  0  0  0  0  0  0999 V2000
   -0.0004    0.3717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.1860   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb488da5d8>


  Mrv1652309042000262D          

  1  0  0  0  0  0            999 V2000
   25.6983  -15.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029498

> <DATABASE_NAME>
MIME

> <SMILES>
O

> <INCHI_IDENTIFIER>
InChI=1S/H2O/h1H2

> <INCHI_KEY>
XLYOFNOQVPJJNP-UHFFFAOYSA-N

> <FORMULA>
H2O

> <MOLECULAR_WEIGHT>
18.0153

> <EXACT_MASS>
18.010564686

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
1.5082203897359623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
water

> <JCHEM_LOGP>
-0.6519999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
25.3

> <JCHEM_REFRACTIVITY>
3.7

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
water

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb488da5d8>

HMDB0002111
     RDKit          3D
Water
  3  2  0  0  0  0  0  0  0  0999 V2000
   -0.0004    0.3717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.1860   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
M  END
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PDB for #<Metabolite:0x00007fdb488da5d8>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      47.970 -28.025   0.000  0.00  0.00           O+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fdb488da5d8>

COMPND    HMDB0002111
HETATM    1  O1  UNL     1      -0.000   0.372  -0.000  1.00  0.00           O  
HETATM    2  H1  UNL     1      -0.818  -0.186  -0.000  1.00  0.00           H  
HETATM    3  H2  UNL     1       0.819  -0.186   0.000  1.00  0.00           H  
CONECT    1    2    3
END
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SMILES for #<Metabolite:0x00007fdb488da5d8>

O
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INCHI for #<Metabolite:0x00007fdb488da5d8>

InChI=1S/H2O/h1H2
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Synonyms
ValueSource
[OH2]ChEBI
AcquaChEBI
AguaChEBI
AquaChEBI
BOUND waterChEBI
DihydridooxygenChEBI
Dihydrogen oxideChEBI
eauChEBI
H2OChEBI
HOHChEBI
Hydrogen hydroxideChEBI
WasserChEBI
Purified waterKegg
Purified water in containersKegg
Water, purifiedKegg
Sterile purified water in containersKegg
Water for injectionKegg
Water for injection in containersKegg
Sterile waterKegg
SteamHMDB
Hydrogen oxideHMDB
Molecular FormulaH2O
Average Mass18.0153
Monoisotopic Mass18.010564686
IUPAC Namewater
Traditional Namewater
CAS Registry Number7732-18-5
SMILES
O
InChI Identifier
InChI=1S/H2O/h1H2
InChI KeyXLYOFNOQVPJJNP-UHFFFAOYSA-N