Showing metabocard for cis-Acetylacrylate (MMDBc0030051)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:52:05 UTC
Update Date2022-08-31 17:39:15 UTC
Metabolite IDMMDBc0030051
Metabolite Identification
Common Namecis-Acetylacrylate
DescriptionCis-acetylacrylate belongs to the class of Unsaturated Fatty Acids. These are fatty acids whose chain contains at least one CC double bond. (inferred from compound structure)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bde0fc770>


  Mrv0541 08131209282D          

 10  9  0  0  0  0            999 V2000
    2.0625   -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
    0.0000    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560bde0fc770>

HMDB0060461
     RDKit          3D
cis-Acetylacrylate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.3623   -0.1222   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.2545   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -1.4107   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.9227    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.9484    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.1401   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.1034    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -1.4401   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.9813    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1129   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.8071    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.8982    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.9290    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -2.1470    0.3916 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
M  END
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3D SDF for #<Metabolite:0x0000560bde0fc770>


  Mrv0541 08131209282D          

 10  9  0  0  0  0            999 V2000
    2.0625   -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
    0.0000    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030051

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-

> <INCHI_KEY>
XGTKSWVCNVUVHG-IHWYPQMZSA-N

> <FORMULA>
C5H6O3

> <MOLECULAR_WEIGHT>
114.0993

> <EXACT_MASS>
114.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.497647390902229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-oxopent-2-enoic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.2887111913333334

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.870271336347308

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226656271176779

> <JCHEM_PKA_STRONGEST_BASIC>
-6.922879032454119

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
28.1581

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-acetylacrylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x0000560bde0fc770>

HMDB0060461
     RDKit          3D
cis-Acetylacrylate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.3623   -0.1222   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.2545   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -1.4107   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.9227    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.9484    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.1401   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.1034    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -1.4401   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.9813    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1129   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.8071    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.8982    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.9290    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -2.1470    0.3916 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
M  END
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PDB for #<Metabolite:0x0000560bde0fc770>

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    3    4    9                                                  
CONECT    3    2    5   10                                                  
CONECT    4    1    2    6                                                  
CONECT    5    3    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x0000560bde0fc770>

COMPND    HMDB0060461
HETATM    1  C1  UNL     1      -2.362  -0.122  -0.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.839  -0.255  -0.138  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.452  -1.411  -0.355  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.062   0.923   0.120  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.243   0.948   0.167  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.137  -0.140  -0.020  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.392   0.103   0.068  1.00  0.00           O  
HETATM    8  O3  UNL     1       1.808  -1.440  -0.288  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.788  -0.981   0.371  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.723  -0.113  -1.207  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.636   0.807   0.379  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.585   1.898   0.296  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.744   1.929   0.377  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.124  -2.147   0.392  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    7    8
CONECT    8   14
END
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SMILES for #<Metabolite:0x0000560bde0fc770>

[H]\C(=C(/[H])C(O)=O)C(C)=O
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INCHI for #<Metabolite:0x0000560bde0fc770>

InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
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SynonymsNot Available
Molecular FormulaC5H6O3
Average Mass114.0993
Monoisotopic Mass114.031694058
IUPAC Name(2Z)-4-oxopent-2-enoic acid
Traditional Namecis-acetylacrylic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(/[H])C(O)=O)C(C)=O
InChI Identifier
InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
InChI KeyXGTKSWVCNVUVHG-IHWYPQMZSA-N