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Showing metabocard for But-2-enoic acid (HMDB0010720)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-15 12:12:16 UTC
Update Date2023-02-21 17:17:25 UTC
HMDB IDHMDB0010720
Secondary Accession Numbers
  • HMDB10720
Metabolite 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
Data?1676999845
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010720 (But-2-enoic acid)


  Mrv1652305271900042D          

  6  5  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
    0.8250    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
    0.0000   -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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for HMDB0010720 (But-2-enoic acid)

HMDB0010720
     RDKit          3D
But-2-enoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.0835   -0.0130   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.2537    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.2510   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.0011    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.7216    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.5640   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.0614    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    0.7888   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.9639   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.8807    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.8699   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.0456   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0010720 (But-2-enoic acid)


  Mrv1652305271900042D          

  6  5  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
    0.8250    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
    0.0000   -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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010720

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

> <INCHI_KEY>
LDHQCZJRKDOVOX-NSCUHMNNSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.443178849897404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9195822873333331

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.900895626912272

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.9649

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0010720 (But-2-enoic acid)

HMDB0010720
     RDKit          3D
But-2-enoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.0835   -0.0130   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.2537    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.2510   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.0011    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.7216    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.5640   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.0614    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    0.7888   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.9639   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.8807    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.8699   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.0456   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0010720 (But-2-enoic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0010720 (But-2-enoic acid)

COMPND    HMDB0010720
HETATM    1  C1  UNL     1      -2.084  -0.013  -0.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.721   0.254   0.337  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.377  -0.251  -0.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.707   0.001   0.372  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.873   0.722   1.390  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.822  -0.564  -0.229  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.825   0.061   0.582  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.361   0.789  -0.977  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.138  -0.964  -0.769  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.614   0.881   1.216  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.269  -0.870  -1.053  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.695  -0.046  -0.368  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3   10
CONECT    3    4   11
CONECT    4    5    5    6
CONECT    6   12
END
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SMILES for HMDB0010720 (But-2-enoic acid)

C\C=C\C(O)=O
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INCHI for HMDB0010720 (But-2-enoic acid)

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-2-Butenoic acidChEBI
(e)-2-Butenoic acidChEBI
(e)-But-2-enoic acidChEBI
(e)-Crotonic acidChEBI
2-Butenoic acidChEBI
3-Methylacrylic acidChEBI
alpha-Butenoic acidChEBI
alpha-Crotonic acidChEBI
BEOChEBI
beta-Methacrylic acidChEBI
beta-Methylacrylic acidChEBI
trans-2-Butenoic acidChEBI
trans-Crotonic acidChEBI
Crotonic acidKegg
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But-2-enoateGenerator
(2E)-But-2-enoateHMDB
(2E)-But-2-enoic acidHMDB
3-Methyl-acrylic acidHMDB
ButenoateHMDB
Butenoic acidHMDB
Kyselina krotonovaHMDB
Solid crotonic acidHMDB
Chemical FormulaC4H6O2
Average Molecular Weight86.0892
Monoisotopic Molecular Weight86.036779436
IUPAC Name(2E)-but-2-enoic acid
Traditional Namebutenoic acid
CAS Registry Number3724-65-0
SMILES
C\C=C\C(O)=O
InChI Identifier
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChI KeyLDHQCZJRKDOVOX-NSCUHMNNSA-N
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point72 °CNot Available
Boiling Point185.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility86000 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP0.72HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility101 g/LALOGPS
logP0.94ALOGPS
logP0.92ChemAxon
logS0.07ALOGPS
pKa (Strongest Acidic)4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.96 m³·mol⁻¹ChemAxon
Polarizability8.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+118.17231661259
DarkChem[M-H]-112.95731661259
DeepCCS[M+H]+127.29230932474
DeepCCS[M-H]-124.49430932474
DeepCCS[M-2H]-160.81230932474
DeepCCS[M+Na]+135.45330932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+117.732859911
AllCCS[M+NH4]+126.432859911
AllCCS[M+Na]+127.632859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-134.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.37 minutes32390414
Predicted by Siyang on May 30, 202210.6018 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.77 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1263.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid393.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid121.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid277.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid337.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid394.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)183.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid777.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid291.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid988.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid273.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid332.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate607.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA305.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water135.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
But-2-enoic acidC\C=C\C(O)=O1739.4Standard polar33892256
But-2-enoic acidC\C=C\C(O)=O960.7Standard non polar33892256
But-2-enoic acidC\C=C\C(O)=O839.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
But-2-enoic acid,1TMS,isomer #1C/C=C/C(=O)O[Si](C)(C)C934.7Semi standard non polar33892256
But-2-enoic acid,1TBDMS,isomer #1C/C=C/C(=O)O[Si](C)(C)C(C)(C)C1155.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - But-2-enoic acid EI-B (Non-derivatized)splash10-000l-9000000000-c066ee0b8aa28cc564f52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - But-2-enoic acid EI-B (Non-derivatized)splash10-000l-9000000000-c066ee0b8aa28cc564f52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9000000000-dcef1149fbd6447033ad2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0103-9100000000-bb87072a7225402c6d0e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-139e86f163451c657b842017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-b1e1c9a0bcfd328b1cd92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-e0d8bcef7823a57ace6b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-f496e2b96544aa9df21d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enoic acid 10V, Negative-QTOFsplash10-000f-9000000000-5905542348788794febc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enoic acid 40V, Negative-QTOFsplash10-0006-9000000000-b58156e5b9ec6e1ed71e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enoic acid 20V, Negative-QTOFsplash10-0006-9000000000-14c905772071113e3bef2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Positive-QTOFsplash10-00kr-9000000000-1dc3bc86132e739428612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Positive-QTOFsplash10-00ko-9000000000-d17c17c2c66a97ee9c272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Positive-QTOFsplash10-0006-9000000000-4cd5b916c7ee6039effc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Negative-QTOFsplash10-000i-9000000000-dde621f263ff3ac728412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Negative-QTOFsplash10-000l-9000000000-dce352f985fb5e1432632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Negative-QTOFsplash10-00kf-9000000000-acd6176b8c6ebe2516352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Negative-QTOFsplash10-000i-9000000000-ec20127c74818b1f634d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Negative-QTOFsplash10-00kr-9000000000-acc7f4424bb0833d9f872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Negative-QTOFsplash10-014l-9000000000-f6cecaee0aa536b151602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Positive-QTOFsplash10-00kf-9000000000-1462d04bf056a8a82ccd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Positive-QTOFsplash10-0006-9000000000-210cae383690d066d0e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Positive-QTOFsplash10-0006-9000000000-1aa1299c9e5efe8dc4212021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDDB02074
Phenol Explorer Compound IDNot Available
FooDB IDFDB003283
KNApSAcK IDNot Available
Chemspider ID552744
KEGG Compound IDC01771
BioCyc IDCROTONATE
BiGG IDNot Available
Wikipedia LinkCrotonic_acid
METLIN IDNot Available
PubChem Compound637090
PDB IDBEO
ChEBI ID41131
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1039881
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.