Showing metabocard for (2Z)-2-hydroxypenta-2,4-dienoate (MMDBc0050285)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 19:53:48 UTC
Update Date2022-09-01 02:17:53 UTC
Metabolite IDMMDBc0050285
Metabolite Identification
Common Name(2Z)-2-hydroxypenta-2,4-dienoate
Description(2Z)-2-hydroxypenta-2,4-dienoate belongs to the class of organic compounds known as unsaturated fatty acids. These are fatty acids with a chain that contains at least one CC double bond (2Z)-2-hydroxypenta-2,4-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca7b657d8>


  Mrv0541 01211515282D          

  9  8  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
    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
    0.0000    0.0000    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
   -0.4125    0.7145    0.0000 O   0  5  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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007feca7b657d8>

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3D SDF for #<Metabolite:0x00007feca7b657d8>

  Mrv0541 01211515282D          

  9  8  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
    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
    0.0000    0.0000    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
   -0.4125    0.7145    0.0000 O   0  5  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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0050285

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-

> <INCHI_KEY>
VHTQQDXPNUTMNB-ARJAWSKDSA-M

> <FORMULA>
C5H5O3

> <MOLECULAR_WEIGHT>
113.093

> <EXACT_MASS>
113.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.228941844925291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-carboxybuta-1,3-dien-1-olate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5415052846666666

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.165873061697692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.863703145367381

> <JCHEM_PKA_STRONGEST_BASIC>
-5.935068701253987

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
40.127700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-carboxybuta-1,3-dien-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca7b657d8>
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PDB for #<Metabolite:0x00007feca7b657d8>
HEADER    PROTEIN                                 21-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-15         0                                  
HETATM    1  C   UNK     0       3.850   1.334   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007feca7b657d8>
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SMILES for #<Metabolite:0x00007feca7b657d8>
[H]\C(C=C)=C(\[O-])C(O)=O
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INCHI for #<Metabolite:0x00007feca7b657d8>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-
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Synonyms
ValueSource
(2Z)-2-Hydroxypenta-2,4-dienoic acid(1-)ChEBI
trans-2-Hydroxypenta-2,4-dienoateChEBI
(2Z)-2-Hydroxypenta-2,4-dienoate(1-)Generator
trans-2-Hydroxypenta-2,4-dienoic acidGenerator
(2Z)-2-Hydroxypenta-2,4-dienoic acidGenerator
Molecular FormulaC5H5O3
Average Mass113.093
Monoisotopic Mass113.024417601
IUPAC Name(1Z)-1-carboxybuta-1,3-dien-1-olate
Traditional Name(1Z)-1-carboxybuta-1,3-dien-1-olate
CAS Registry NumberNot Available
SMILES
[H]\C(C=C)=C(\[O-])C(O)=O
InChI Identifier
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-
InChI KeyVHTQQDXPNUTMNB-ARJAWSKDSA-M