Hmdb loader
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
Data?1677000318
Synonyms
ValueSource
2,3-Dimethylmaleic acidChEBI
alpha,beta-Dimethylmaleic acidChEBI
Dimethylmaleic acidKegg
2,3-DimethylmaleateGenerator
a,b-DimethylmaleateGenerator
a,b-Dimethylmaleic acidGenerator
alpha,beta-DimethylmaleateGenerator
Α,β-dimethylmaleateGenerator
Α,β-dimethylmaleic acidGenerator
DimethylmaleateGenerator
Maleate homopolymerGenerator
meso-Tetra(4-sulfonatophenyl)porphine, tetrasodium saltHMDB
meso-Tetra(P-sulfonatophenyl)porphineHMDB
meso-Tetra-(4-sulfonatophenyl)porphineHMDB
meso-Tetra-(4-sulphonatophenyl) porphineHMDB
meso-Tetrakis(P-sulfophenyl)porphine tetrasodium saltHMDB
meso-Tetraphenylporphine-4,4',4",4"'-tetrasulfonic acidHMDB
SFPHMDB
Tetraphenylporphine sulfonateHMDB
Tetrasodium meso-tetra(P-sulfonatophenyl)porphineHMDB
TPPS (Photoreactant)HMDB
TPPS4HMDB
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
Process
Role
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
PropertyValueSource
Water Solubility8.92 g/LALOGPS
logP0.38ALOGPS
logP0.75ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.32 m³·mol⁻¹ChemAxon
Polarizability13.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.33931661259
DarkChem[M-H]-129.40231661259
DeepCCS[M+H]+131.87530932474
DeepCCS[M-H]-128.04430932474
DeepCCS[M-2H]-165.16630932474
DeepCCS[M+Na]+140.6930932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.632859911
AllCCS[M-H]-126.832859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-131.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Maleic acid homopolymerC\C(=C(/C)C(O)=O)C(O)=O2213.8Standard polar33892256
Maleic acid homopolymerC\C(=C(/C)C(O)=O)C(O)=O1206.4Standard non polar33892256
Maleic acid homopolymerC\C(=C(/C)C(O)=O)C(O)=O1332.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Maleic acid homopolymer,1TMS,isomer #1C/C(C(=O)O)=C(\C)C(=O)O[Si](C)(C)C1334.4Semi standard non polar33892256
Maleic acid homopolymer,2TMS,isomer #1C/C(C(=O)O[Si](C)(C)C)=C(\C)C(=O)O[Si](C)(C)C1458.0Semi standard non polar33892256
Maleic acid homopolymer,1TBDMS,isomer #1C/C(C(=O)O)=C(\C)C(=O)O[Si](C)(C)C(C)(C)C1587.5Semi standard non polar33892256
Maleic acid homopolymer,2TBDMS,isomer #1C/C(C(=O)O[Si](C)(C)C(C)(C)C)=C(\C)C(=O)O[Si](C)(C)C(C)(C)C1847.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Maleic acid homopolymer GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f97-9300000000-ca4db8fbae55af3562622017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Maleic acid homopolymer GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9430000000-cc5c14a34aebae0b44cd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Maleic acid homopolymer GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Positive-QTOFsplash10-0002-5900000000-47d64c9efeb2425c6a252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Positive-QTOFsplash10-05i1-9100000000-3907b4f957e123f00f062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Positive-QTOFsplash10-0udi-9000000000-fa4ea12762e730f639c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Negative-QTOFsplash10-0006-4900000000-030a507d026921a19b062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Negative-QTOFsplash10-0007-9400000000-8fd12833fc2b1eb092b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Negative-QTOFsplash10-0pi0-9000000000-042313ce67784ad199292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Negative-QTOFsplash10-006w-9400000000-91b99e534309dd012bd12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Negative-QTOFsplash10-05fs-9000000000-08c30e63eaf1e8bee4332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Negative-QTOFsplash10-0a4i-9000000000-69ebf0092adf747aaffc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Positive-QTOFsplash10-003s-9300000000-f5922c36d63b699184262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Positive-QTOFsplash10-0pc0-9000000000-6f11bc7a996759e3b0b72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Positive-QTOFsplash10-0zfr-9000000000-dc48b96f3be320b2477a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.