Showing metabocard for N-Acetyl-beta-alanine (MMDBc0000690)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:52:49 UTC
Update Date2024-04-30 19:33:33 UTC
Metabolite IDMMDBc0000690
Metabolite Identification
Common NameN-Acetyl-beta-alanine
DescriptionN-Acetyl-beta-alanine, also known as 3-(acetylamino)propanoate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. N-Acetyl-beta-alanine is the N-acetyl derivative of beta-alanine. It is therefore also classified as an N-acetyl-amino acid and a beta-alanine derivative. It is a substrate for the enzyme called N-acetyl-beta-alanine deacetylase, which converts N-acetyl-beta-alanine into acetate and beta alanine (https://doi.org/10.1016/0005-2744(68)90220-9). N-Acetyl-beta-alanine has also been found in coffee (PMID: 31582163 ). It appears that N-Acetyl-beta-alanine exists in all living organisms, ranging from bacteria to plants to humans.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f700d058>


  Mrv1652305052017402D          

  9  8  0  0  0  0            999 V2000
10000.0048 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2899 9999.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5750 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8599 9999.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.575010000.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7206 9999.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4343 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1500 9999.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.434310000.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91f700d058>

HMDB0061880
     RDKit          3D
N-Acetyl-beta-alanine
 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.2019    0.4958    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -0.4895    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -1.6911    0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -0.1423   -0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.2133   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -0.1327   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.2454   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    0.4712   -2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    0.3302   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.3209    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.5175    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    0.2103    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -1.4316   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.3613   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -0.1393   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.5372    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -1.1651    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.5116    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91f700d058>


  Mrv1652305052017402D          

  9  8  0  0  0  0            999 V2000
10000.0048 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2899 9999.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5750 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8599 9999.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.575010000.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7206 9999.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4343 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1500 9999.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.434310000.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000690

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

> <INCHI_KEY>
LJLLAWRMBZNPMO-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.748321686512519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamidopropanoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.0916162176666668

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.723466750772278

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.342380528955985

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5751634073868708

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
30.146600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-β-alanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f91f700d058>

HMDB0061880
     RDKit          3D
N-Acetyl-beta-alanine
 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.2019    0.4958    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -0.4895    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -1.6911    0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -0.1423   -0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.2133   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -0.1327   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.2454   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    0.4712   -2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    0.3302   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.3209    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.5175    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    0.2103    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -1.4316   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.3613   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -0.1393   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.5372    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -1.1651    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.5116    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
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PDB for #<Metabolite:0x00007f91f700d058>

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0    8666.6768666.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.3418665.521   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.0078666.290   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8662.6728665.521   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8664.0078667.831   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0    8668.0128665.521   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8669.3448666.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.6808665.521   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8669.3448667.831   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f91f700d058>

COMPND    HMDB0061880
HETATM    1  C1  UNL     1      -3.202   0.496   0.660  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.122  -0.489   0.224  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.524  -1.691   0.448  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.929  -0.142  -0.299  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.293   0.213  -0.836  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.539  -0.133  -0.056  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.762   0.245  -0.831  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.628   0.471  -2.057  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.984   0.330  -0.168  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.275   0.321   1.751  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.916   1.518   0.415  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.101   0.210   0.103  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.485  -1.432  -0.246  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.322   1.361  -0.867  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.422  -0.139  -1.907  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.565   0.537   0.853  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.572  -1.165   0.330  1.00  0.00           H  
HETATM   18  H9  UNL     1       4.466  -0.512   0.079  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8    8    9
CONECT    9   18
END
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SMILES for #<Metabolite:0x00007f91f700d058>

CC(=O)NCCC(O)=O
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INCHI for #<Metabolite:0x00007f91f700d058>

InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
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Synonyms
ValueSource
3-(Acetylamino)propanoic acidChEBI
3-(Acetylamino)propanoateGenerator
N-Acetyl-b-alanineGenerator
N-Acetyl-β-alanineGenerator
3-(Acetylamino)propionic acidHMDB
3-Acetamidopropanoic acidHMDB
3-Acetamidopropionic acidHMDB
Acetyl-beta-alanineHMDB
Acetyl-β-alanineHMDB
N-Acetyl-3-aminopropanoic acidHMDB
N-Acetyl-3-aminopropionic acidHMDB
N-Acetyl-beta-alanineHMDB
Molecular FormulaC5H9NO3
Average Mass131.1299
Monoisotopic Mass131.058243159
IUPAC Name3-acetamidopropanoic acid
Traditional NameN-acetyl-β-alanine
CAS Registry NumberNot Available
SMILES
CC(=O)NCCC(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChI KeyLJLLAWRMBZNPMO-UHFFFAOYSA-N