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Showing NP-Card for But-2-enoic acid (NP0001445)

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Record Information
Version1.0
Created at2008-10-15 12:12:16 UTC
Updated at2024-04-19 09:55:26 UTC
NP-MRD IDNP0001445
Secondary Accession NumbersNone
Natural Product Identification
Common NameBut-2-enoic acid
DescriptionBut-2-enoic acid, also known as (2E)-2-butenoate or alpha-crotonic acid, belongs to the class of organic compounds known as straight chain organic acids. These are organic acids with a straight aliphatic chain. But-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0001445 (But-2-enoic acid)

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3D MOL for NP0001445 (But-2-enoic acid)

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3D SDF for NP0001445 (But-2-enoic acid)

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3D-SDF for NP0001445 (But-2-enoic acid)

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PDB for NP0001445 (But-2-enoic acid)

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3D PDB for NP0001445 (But-2-enoic acid)

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SMILES for NP0001445 (But-2-enoic acid)

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INCHI for NP0001445 (But-2-enoic acid)

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View in JSmol
Synonyms
ValueSource
2-Butenoic acidKegg
Crotonic acidKegg
3-Methylacrylic acidKegg
2-ButenoateGenerator
CrotonateGenerator
3-MethylacrylateGenerator
But-2-enoateGenerator
(2E)-2-Butenoic acidChEBI
(e)-2-Butenoic acidChEBI
(e)-But-2-enoic acidChEBI
(e)-Crotonic acidChEBI
alpha-Butenoic acidChEBI
alpha-Crotonic acidChEBI
BEOChEBI
beta-Methacrylic acidChEBI
beta-Methylacrylic acidChEBI
trans-2-Butenoic acidChEBI
trans-Crotonic acidChEBI
(2E)-2-ButenoateGenerator
(e)-2-ButenoateGenerator
(e)-But-2-enoateGenerator
(e)-CrotonateGenerator
a-ButenoateGenerator
a-Butenoic acidGenerator
alpha-ButenoateGenerator
α-butenoateGenerator
α-butenoic acidGenerator
a-CrotonateGenerator
a-Crotonic acidGenerator
alpha-CrotonateGenerator
α-crotonateGenerator
α-crotonic acidGenerator
b-MethacrylateGenerator
b-Methacrylic acidGenerator
beta-MethacrylateGenerator
β-methacrylateGenerator
β-methacrylic acidGenerator
b-MethylacrylateGenerator
b-Methylacrylic acidGenerator
beta-MethylacrylateGenerator
β-methylacrylateGenerator
β-methylacrylic acidGenerator
trans-2-ButenoateGenerator
trans-CrotonateGenerator
(2E)-But-2-enoateHMDB
(2E)-But-2-enoic acidHMDB
3-Methyl-acrylic acidHMDB
ButenoateHMDB
Butenoic acidHMDB
Kyselina krotonovaHMDB
Solid crotonic acidHMDB
Chemical FormulaC4H6O2
Average Mass86.0892 Da
Monoisotopic Mass86.03678 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number3724-65-0
SMILESNot Available
InChI Identifier
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChI KeyLDHQCZJRKDOVOX-NSCUHMNNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchos
Anatidae
Anser anser
Bison bison
Bos taurus
Bos taurus X Bison bison
Bubalus bubalis
Capra aegagrus hircus
Cervidae
Cervus canadensis
Coffea arabica
Columba
Columbidae
Croton tiglium
Daucus carota
Dromaius novaehollandiae
Equus caballus
Gallus gallus
Lagopus muta
Leporidae
Lepus timidus
Melanitta fusca
Meleagris gallopavo
Numida meleagris
Odocoileus
Oryctolagus
Ovis aries
Phasianidae
Phasianus colchicus
Struthio camelus
Sus scrofa
Sus scrofa domestica
Vitis vinifera
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic 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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point72 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.72Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted PropertiesNot Available
HMDB IDHMDB0010720
DrugBank IDDB02074
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003283
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01771
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637090
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.