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Showing metabocard for Maleic acid homopolymer (HMDB0036232)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:17:15 UTC
Update Date2023-02-21 17:25:18 UTC
HMDB IDHMDB0036232
Secondary Accession Numbers
  • HMDB36232
Metabolite Identification
Common NameMaleic acid homopolymer
DescriptionMaleic acid homopolymer, also known as 2,3-dimethylmaleic acid or a,b-dimethylmaleate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a small amount of articles have been published on Maleic acid homopolymer.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036232 (Maleic acid homopolymer)

  Mrv0541 05061308572D          

 10  9  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
   -0.4125    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
    2.0625   -0.7145    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  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  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0036232 (Maleic acid homopolymer)

HMDB0036232
     RDKit          3D
Maleic acid homopolymer
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.7698    1.6632    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.1638    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.6888    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -1.9003    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.0186    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -0.3289   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    0.7177   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.6973   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -2.7043   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.9543   -0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.9360    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    2.2069   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.8863    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.0036    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.2062   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.1923   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    1.4279    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -2.1488   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0036232 (Maleic acid homopolymer)

  Mrv0541 05061308572D          

 10  9  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
   -0.4125    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
    2.0625   -0.7145    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  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  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036232

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C(/C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-

> <INCHI_KEY>
CGBYBGVMDAPUIH-ARJAWSKDSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.17293816460766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-dimethylbut-2-enedioic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.7501866473333334

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.181806723916268

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3555393542192764

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.321200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylmaleic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0036232 (Maleic acid homopolymer)

HMDB0036232
     RDKit          3D
Maleic acid homopolymer
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.7698    1.6632    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.1638    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.6888    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -1.9003    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.0186    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -0.3289   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    0.7177   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.6973   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -2.7043   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.9543   -0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.9360    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    2.2069   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.8863    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.0036    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.2062   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.1923   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    1.4279    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -2.1488   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0036232 (Maleic acid homopolymer)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4    5                                                  
CONECT    4    2    3    6                                                  
CONECT    5    3    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0036232 (Maleic acid homopolymer)

COMPND    HMDB0036232
HETATM    1  C1  UNL     1       0.770   1.663   0.312  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.643   0.164   0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.777  -0.689   0.318  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.913  -1.900   0.212  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.946   0.019   0.740  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.510  -0.329  -0.298  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.599   0.718  -0.485  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.816  -1.697  -0.553  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.132  -2.704  -0.480  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.153  -1.954  -0.969  1.00  0.00           O  
HETATM   11  H1  UNL     1       0.505   1.936   1.342  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.121   2.207  -0.399  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.839   1.886   0.150  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.111   0.004   1.731  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.455   1.206  -1.447  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.565   0.192  -0.444  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.594   1.428   0.374  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.802  -2.149  -0.196  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    6    6
CONECT    3    4    4    5
CONECT    5   14
CONECT    6    7    8
CONECT    7   15   16   17
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for HMDB0036232 (Maleic acid homopolymer)

C\C(=C(/C)C(O)=O)C(O)=O
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INCHI for HMDB0036232 (Maleic acid homopolymer)

InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H8O4
Average Molecular Weight144.1253
Monoisotopic Molecular Weight144.042258744
IUPAC Name(2Z)-dimethylbut-2-enedioic acid
Traditional Namedimethylmaleic acid
CAS Registry Number26099-09-2
SMILES
C\C(=C(/C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-
InChI KeyCGBYBGVMDAPUIH-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015090
KNApSAcK IDNot Available
Chemspider ID2297318
KEGG Compound IDC00922
BioCyc IDDIMETHYLMAL-CPD
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3032309
PDB IDNot Available
ChEBI ID23812
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.