Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Ethyl-3-hexanoate (HMDB0059908)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:36:09 UTC
Update Date2022-03-07 03:17:38 UTC
HMDB IDHMDB0059908
Secondary Accession Numbers
  • HMDB59908
Metabolite Identification
Common NameEthyl-3-hexanoate
DescriptionEthyl-3-hexanoate, also known as ethyl hex-3-enoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl-3-hexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865989
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059908 (Ethyl-3-hexanoate)

61312
  Mrv0541 02241223102D          

 10  9  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  3  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059908 (Ethyl-3-hexanoate)

HMDB0059908
     RDKit          3D
Ethyl-3-hexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.7693   -0.6846    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    0.0757    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.6796    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.5424   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    1.1745   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0948   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.0907   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.3544   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.7434   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1533   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -1.1299    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.0519   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.4355   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.7990    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.6859    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.2515    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.0162   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.6956    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    1.9253   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.3201   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.4601   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.9310   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    0.4307   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.5753   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0059908 (Ethyl-3-hexanoate)

61312
  Mrv0541 02241223102D          

 10  9  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  3  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059908

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3

> <INCHI_KEY>
VTSFIPHRNAESED-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.25241728072705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl hex-3-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.951676481666666

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.078807425976818

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.7079

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenoic acid, ethyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059908 (Ethyl-3-hexanoate)

HMDB0059908
     RDKit          3D
Ethyl-3-hexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.7693   -0.6846    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    0.0757    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.6796    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.5424   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    1.1745   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0948   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.0907   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.3544   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.7434   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1533   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -1.1299    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.0519   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.4355   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.7990    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.6859    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.2515    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.0162   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.6956    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    1.9253   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.3201   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.4601   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.9310   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    0.4307   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.5753   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0059908 (Ethyl-3-hexanoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 61312                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.748   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
CONECT    1    7    8                                                       
CONECT    2    7                                                            
CONECT    3    5    7                                                       
CONECT    4    6    9                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    2    3                                                  
CONECT    8    1   10                                                       
CONECT    9    4                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0059908 (Ethyl-3-hexanoate)

COMPND    HMDB0059908
HETATM    1  C1  UNL     1       3.769  -0.685   0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.285   0.076   1.306  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.956   0.680   1.034  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.339   0.542  -0.125  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.016   1.175  -0.320  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.960   0.095  -0.629  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.578  -1.091  -0.679  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.303   0.354  -0.867  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.149  -0.743  -1.152  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.547  -0.153  -1.366  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.755  -1.130   0.243  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.781   0.052  -0.769  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.991  -1.436  -0.176  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.034   0.799   1.662  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.154  -0.686   2.106  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.488   1.252   1.824  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.753  -0.016  -0.956  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.274   1.696   0.609  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.017   1.925  -1.139  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.816  -1.320  -2.039  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.192  -1.460  -0.310  1.00  0.00           H  
HETATM   22  H12 UNL     1      -5.299  -0.931  -1.543  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.767   0.431  -0.442  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.453   0.575  -2.191  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   22   23   24
END
Download

SMILES for HMDB0059908 (Ethyl-3-hexanoate)

CCOC(=O)CC=CCC
Download

INCHI for HMDB0059908 (Ethyl-3-hexanoate)

InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl-3-hexanoic acidGenerator
Ethyl (e)-hex-3-enoateHMDB
Ethyl hex-3-enoateHMDB
Ethyl 3-hexenoic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Nameethyl hex-3-enoate
Traditional Name3-hexenoic acid, ethyl ester
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC=CCC
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
InChI KeyVTSFIPHRNAESED-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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
DispositionNot Available
ProcessNot Available
RoleNot Available
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 Solubility2.17 g/LALOGPS
logP2.49ALOGPS
logP1.95ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.71 m³·mol⁻¹ChemAxon
Polarizability16.25 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]+134.37331661259
DarkChem[M-H]-131.75431661259
DeepCCS[M+H]+132.52730932474
DeepCCS[M-H]-129.74330932474
DeepCCS[M-2H]-166.48230932474
DeepCCS[M+Na]+141.58530932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl-3-hexanoateCCOC(=O)CC=CCC1299.3Standard polar33892256
Ethyl-3-hexanoateCCOC(=O)CC=CCC981.1Standard non polar33892256
Ethyl-3-hexanoateCCOC(=O)CC=CCC1030.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl-3-hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-235c0d68914ebba8866c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl-3-hexanoate 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 - Ethyl-3-hexanoate 10V, Positive-QTOFsplash10-0006-5900000000-d38014cdef4b0a77d49e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 20V, Positive-QTOFsplash10-0002-9200000000-5f04812edac039c644882016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 40V, Positive-QTOFsplash10-0pbc-9000000000-3e88c2bf29b806f498a72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 10V, Negative-QTOFsplash10-0007-7900000000-497228868375050abdc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 20V, Negative-QTOFsplash10-0002-9300000000-61e4917831da6e41100d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 40V, Negative-QTOFsplash10-0005-9000000000-d431dfbdbf026bd4b3e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 10V, Positive-QTOFsplash10-0fr2-9000000000-f452304a6991ee9755b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 20V, Positive-QTOFsplash10-014i-9000000000-d3f3a39a9f7767bac1722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 40V, Positive-QTOFsplash10-014l-9000000000-552334991cd3b29dc83a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 10V, Negative-QTOFsplash10-0002-9000000000-f4d57ea6460b444f8b6e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 20V, Negative-QTOFsplash10-0005-9000000000-f5c0dd5f6e49966f4b862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl-3-hexanoate 40V, Negative-QTOFsplash10-014j-9000000000-ec61e680aa19574cff7b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID55250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61312
PDB IDNot Available
ChEBI ID87560
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.