Showing metabocard for lactic acid (MMDBc0056071)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:14:55 UTC
Update Date2022-08-12 20:09:34 UTC
Metabolite IDMMDBc0056071
Metabolite Identification
Common Namelactic acid
Descriptionlactate, also known as b-lactic acid or beta-lactate, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). lactate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on lactate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb581501b8>


  Mrv1652306172222142D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb581501b8>

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3D SDF for #<Metabolite:0x00007fdb581501b8>

  Mrv1652306172222142D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0056071

> <DATABASE_NAME>
MIME

> <SMILES>
CC(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1

> <INCHI_KEY>
JVTAAEKCZFNVCJ-UHFFFAOYSA-M

> <FORMULA>
C3H5O3

> <MOLECULAR_WEIGHT>
89.071

> <EXACT_MASS>
89.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.647103093177037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropanoate

> <JCHEM_LOGP>
-0.47182951800000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.6769

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lactate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb581501b8>
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PDB for #<Metabolite:0x00007fdb581501b8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007fdb581501b8>
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SMILES for #<Metabolite:0x00007fdb581501b8>
CC(O)C([O-])=O
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INCHI for #<Metabolite:0x00007fdb581501b8>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1
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Synonyms
ValueSource
2-Hydroxypropanoic acid, ion(1-)ChEBI
2-HydroxypropionateChEBI
b-LactateChEBI
beta-LactateChEBI
MeCH(OH)CO2 anionChEBI
2-Hydroxypropanoate, ion(1-)Generator
2-Hydroxypropionic acidGenerator
b-Lactic acidGenerator
beta-Lactic acidGenerator
Β-lactateGenerator
Β-lactic acidGenerator
Lactic acidGenerator
D Lactic acidMeSH
Sarcolactic acidMeSH
2 Hydroxypropanoic acidMeSH
2 Hydroxypropionic acidMeSH
Ammonium lactateMeSH
D-Lactic acidMeSH
L Lactic acidMeSH
2-Hydroxypropanoic acidMeSH
L-Lactic acidMeSH
Lactate, ammoniumMeSH
Molecular FormulaC3H5O3
Average Mass89.071
Monoisotopic Mass89.024417601
IUPAC Name2-hydroxypropanoate
Traditional Namelactate
CAS Registry NumberNot Available
SMILES
CC(O)C([O-])=O
InChI Identifier
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1
InChI KeyJVTAAEKCZFNVCJ-UHFFFAOYSA-M