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Showing metabocard for ethyl 4-hydroxybutanoate (HMDB0303848)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:06:28 UTC
Update Date2021-09-24 05:06:28 UTC
HMDB IDHMDB0303848
Secondary Accession NumbersNone
Metabolite Identification
Common Nameethyl 4-hydroxybutanoate
DescriptionEthyl 4-hydroxybutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Ethyl 4-hydroxybutanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303848 (ethyl 4-hydroxybutanoate)

357772
  Mrv0541 02241223122D          

  9  8  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
    6.6515    0.2063    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
    5.2224    0.2063    0.0000 C   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
    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
    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  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0303848 (ethyl 4-hydroxybutanoate)

HMDB0303848
     RDKit          3D
ethyl 4-hydroxybutanoate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8996    0.2483    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.7302    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.0092    0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.5657    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -1.8025   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.2704    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.5555    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.4045    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    1.3652   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    0.8056    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.2709   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    1.0365   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.4982    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.2259   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    0.7156    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.0714   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -1.0156   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -1.3453    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    0.9414    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -0.1337    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    2.2940   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0303848 (ethyl 4-hydroxybutanoate)

357772
  Mrv0541 02241223122D          

  9  8  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
    6.6515    0.2063    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
    5.2224    0.2063    0.0000 C   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
    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
    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  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303848

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3

> <INCHI_KEY>
AYPJVXQBVHCUCJ-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.252643873124189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-hydroxybutanoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.0122178083333331

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.953551061006316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3817167659158365

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.318

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303848 (ethyl 4-hydroxybutanoate)

HMDB0303848
     RDKit          3D
ethyl 4-hydroxybutanoate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8996    0.2483    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.7302    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.0092    0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.5657    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -1.8025   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.2704    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.5555    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.4045    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    1.3652   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    0.8056    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.2709   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    1.0365   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.4982    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.2259   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    0.7156    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.0714   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -1.0156   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -1.3453    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    0.9414    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -0.1337    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    2.2940   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0303848 (ethyl 4-hydroxybutanoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 357772                                            
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      12.416   0.385   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415   1.155   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       3.080   1.155   0.000  0.00  0.00           C+0
CONECT    1    7    8                                                       
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    2    4                                                       
CONECT    7    1    3    5                                                  
CONECT    8    1    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0303848 (ethyl 4-hydroxybutanoate)

COMPND    HMDB0303848
HETATM    1  C1  UNL     1       3.900   0.248   0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.745  -0.730   0.034  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.551  -0.009   0.184  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.285  -0.566   0.136  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.182  -1.803  -0.056  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.945   0.270   0.305  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.194  -0.556   0.213  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.369   0.405   0.400  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.349   1.365  -0.583  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.870   0.806   1.117  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.860  -0.271  -0.010  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.834   1.037  -0.641  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.903  -1.498   0.816  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.836  -1.226  -0.945  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.878   0.716   1.318  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.946   1.071  -0.444  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.320  -1.016  -0.789  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.190  -1.345   0.971  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.240   0.941   1.380  1.00  0.00           H  
HETATM   20  H11 UNL     1      -4.329  -0.134   0.486  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.207   2.294  -0.228  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21
END
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SMILES for HMDB0303848 (ethyl 4-hydroxybutanoate)

CCOC(=O)CCCO
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INCHI for HMDB0303848 (ethyl 4-hydroxybutanoate)

InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 4-hydroxybutanoic acidGenerator
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Nameethyl 4-hydroxybutanoate
Traditional Nameethyl 4-hydroxybutanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCCO
InChI Identifier
InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3
InChI KeyAYPJVXQBVHCUCJ-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
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
logP0.43ALOGPS
logP-0.012ChemAxon
logS0.22ALOGPS
pKa (Strongest Acidic)15.95ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33.32 m³·mol⁻¹ChemAxon
Polarizability14.25 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
AllCCS[M+H]+131.79432859911
AllCCS[M+H-H2O]+127.71532859911
AllCCS[M+Na]+136.69132859911
AllCCS[M+NH4]+135.59532859911
AllCCS[M-H]-131.49532859911
AllCCS[M+Na-2H]-134.30632859911
AllCCS[M+HCOO]-137.43632859911
DeepCCS[M+H]+128.39230932474
DeepCCS[M-H]-126.02730932474
DeepCCS[M-2H]-162.2730932474
DeepCCS[M+Na]+137.0730932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - ethyl 4-hydroxybutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9000000000-d419d83844cdc37b2f922016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Positive-QTOFsplash10-0159-3900000000-ba4f616eaeac64f1de9a2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Positive-QTOFsplash10-00kk-9200000000-313b572e5eab8398d3912016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Positive-QTOFsplash10-054o-9000000000-47b496863489339e04b12016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Negative-QTOFsplash10-001r-6900000000-0fef5ef3d971af82fd392016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Negative-QTOFsplash10-0019-9400000000-d4fa2eabb9e2623e82e22016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Negative-QTOFsplash10-052u-9000000000-219a2070c1cc524b37f32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Positive-QTOFsplash10-0a4v-9100000000-c3c8964f1fa7120d62f22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Positive-QTOFsplash10-0002-9000000000-47071c011644768c25672021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Positive-QTOFsplash10-052p-9000000000-964dafabee0f1c13c9562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Negative-QTOFsplash10-000j-9300000000-9cf3799e75ee7eed40d32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Negative-QTOFsplash10-00ku-9000000000-d89a8d30173203f2ccf62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Negative-QTOFsplash10-0aor-9000000000-0636e3da8ddbc0b361b22021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart 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 IDFDB029662
KNApSAcK IDC00050445
Chemspider ID317608
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound357772
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available