Showing metabocard for 3-hydroxypropanoic acid (MMDBc0055384)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:50:45 UTC
Update Date2022-08-12 20:09:21 UTC
MiMeDB IDMMDBc0055384
Metabolite Identification
Common Name3-hydroxypropanoic acid
Description3-Hydroxypropionate, also known as beta-lactic acid or hydracrylic acid, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. 3-Hydroxypropionate 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 3-Hydroxypropionate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f09201caf40>


  Mrv1652306172221502D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    2.1434    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  1  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:0x00007f09201caf40>

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3D SDF for #<Metabolite:0x00007f09201caf40>

  Mrv1652306172221502D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    2.1434    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  1  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>
MMDBc0055384

> <DATABASE_NAME>
MIME

> <SMILES>
OCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1

> <INCHI_KEY>
ALRHLSYJTWAHJZ-UHFFFAOYSA-M

> <FORMULA>
C3H5O3

> <MOLECULAR_WEIGHT>
89.071

> <EXACT_MASS>
89.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.740522407324642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanoate

> <JCHEM_LOGP>
-0.8035810240000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.02280713040642

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201252954149806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.477742482637333

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.882400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
β-lactate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f09201caf40>
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PDB for #<Metabolite:0x00007f09201caf40>
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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   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       2.310   4.001   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    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    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:0x00007f09201caf40>
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SMILES for #<Metabolite:0x00007f09201caf40>
OCCC([O-])=O
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INCHI for #<Metabolite:0x00007f09201caf40>
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1
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Synonyms
ValueSource
3-HydroxypropanoateChEBI
beta-HydroxypropionateChEBI
3-Hydroxypropanoic acidGenerator
b-HydroxypropionateGenerator
b-Hydroxypropionic acidGenerator
beta-Hydroxypropionic acidGenerator
Β-hydroxypropionateGenerator
Β-hydroxypropionic acidGenerator
3-Hydroxypropionic acidGenerator
beta-Lactic acidMeSH
Hydracrylic acidMeSH
Chemical FormulaC3H5O3
Average Molecular Weight89.071
Monoisotopic Molecular Weight89.024417601
IUPAC Name3-hydroxypropanoate
Traditional Nameβ-lactate
CAS Registry NumberNot Available
SMILES
OCCC([O-])=O
InChI Identifier
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1
InChI KeyALRHLSYJTWAHJZ-UHFFFAOYSA-M