Hmdb loader

Showing metabocard for ethyl-4-hydroxymethyl- 3(2H)-Furanone (HMDB0303864)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:13:44 UTC
Update Date2021-09-24 05:13:44 UTC
HMDB IDHMDB0303864
Secondary Accession NumbersNone
Metabolite Identification
Common Nameethyl-4-hydroxymethyl- 3(2H)-Furanone
Description2-ethyl-4-(hydroxymethyl)-2,3-dihydrofuran-3-one belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review very few articles have been published on 2-ethyl-4-(hydroxymethyl)-2,3-dihydrofuran-3-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)


  Mrv1533007151515382D          

 10 10  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)

HMDB0303864
     RDKit          3D
ethyl-4-hydroxymethyl- 3(2H)-Furanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8752   -0.2773   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.1755    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.6559    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.6745    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.4368    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.0028    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652   -0.3759   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.1964    0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.0641   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.6269   -1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.3309   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.3167   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.1653   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.2112    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.1744    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.6497    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    0.5794    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.4386   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.2431   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.7752    0.8642 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9  3  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
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)


  Mrv1533007151515382D          

 10 10  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303864

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC=C(CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-2-6-7(9)5(3-8)4-10-6/h4,6,8H,2-3H2,1H3

> <INCHI_KEY>
KXYCNEIORCQEFU-UHFFFAOYSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.438504159470895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-4-(hydroxymethyl)-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
0.29238272633333356

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.998531414382889

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.637771389168076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8544660741638985

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
36.162000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4-(hydroxymethyl)-2H-furan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)

HMDB0303864
     RDKit          3D
ethyl-4-hydroxymethyl- 3(2H)-Furanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8752   -0.2773   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.1755    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.6559    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.6745    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.4368    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.0028    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652   -0.3759   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.1964    0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.0641   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.6269   -1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.3309   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.3167   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.1653   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.2112    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.1744    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.6497    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    0.5794    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.4386   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.2431   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.7752    0.8642 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9  3  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
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
Download

PDB for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    5    8                                                       
CONECT    4    5   10                                                       
CONECT    5    3    4    7                                                  
CONECT    6    2    7   10                                                  
CONECT    7    5    6    9                                                  
CONECT    8    3                                                            
CONECT    9    7                                                            
CONECT   10    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)

COMPND    HMDB0303864
HETATM    1  C1  UNL     1      -2.875  -0.277  -0.717  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.119  -0.175   0.568  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.859   0.656   0.448  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.238   0.674   1.728  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.121   0.437   1.609  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.422  -0.003   0.402  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.765  -0.376  -0.137  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.731  -0.196   0.842  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.174  -0.064  -0.342  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.008  -0.627  -1.461  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.396   0.331  -1.505  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.960  -1.317  -1.081  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.897   0.165  -0.576  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.778  -1.211   0.848  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.758   0.174   1.393  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.024   1.650   0.030  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.880   0.579   2.383  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.795  -1.439  -0.457  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.031   0.243  -1.022  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.993   0.775   0.864  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    9   16
CONECT    4    5
CONECT    5    6    6   17
CONECT    6    7    9
CONECT    7    8   18   19
CONECT    8   20
CONECT    9   10   10
END
Download

SMILES for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)

CCC1OC=C(CO)C1=O
Download

INCHI for HMDB0303864 (ethyl-4-hydroxymethyl- 3(2H)-Furanone)

InChI=1S/C7H10O3/c1-2-6-7(9)5(3-8)4-10-6/h4,6,8H,2-3H2,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H10O3
Average Molecular Weight142.154
Monoisotopic Molecular Weight142.062994182
IUPAC Name2-ethyl-4-(hydroxymethyl)-2,3-dihydrofuran-3-one
Traditional Name2-ethyl-4-(hydroxymethyl)-2H-furan-3-one
CAS Registry NumberNot Available
SMILES
CCC1OC=C(CO)C1=O
InChI Identifier
InChI=1S/C7H10O3/c1-2-6-7(9)5(3-8)4-10-6/h4,6,8H,2-3H2,1H3
InChI KeyKXYCNEIORCQEFU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-0.15ALOGPS
logP0.29ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)9.64ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.16 m³·mol⁻¹ChemAxon
Polarizability14.44 ųChemAxon
Number of Rings1ChemAxon
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]+130.38132859911
AllCCS[M+H-H2O]+125.80532859911
AllCCS[M+Na]+135.88232859911
AllCCS[M+NH4]+134.65132859911
AllCCS[M-H]-128.29232859911
AllCCS[M+Na-2H]-129.97632859911
AllCCS[M+HCOO]-131.88332859911
DeepCCS[M+H]+132.84930932474
DeepCCS[M-H]-129.64730932474
DeepCCS[M-2H]-166.59530932474
DeepCCS[M+Na]+141.54730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
ethyl-4-hydroxymethyl- 3(2H)-Furanone,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CO11390.0Semi standard non polar33892256
ethyl-4-hydroxymethyl- 3(2H)-Furanone,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CO11445.6Standard non polar33892256
ethyl-4-hydroxymethyl- 3(2H)-Furanone,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CO11462.0Standard polar33892256
ethyl-4-hydroxymethyl- 3(2H)-Furanone,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CO11856.6Semi standard non polar33892256
ethyl-4-hydroxymethyl- 3(2H)-Furanone,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CO11861.8Standard non polar33892256
ethyl-4-hydroxymethyl- 3(2H)-Furanone,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CO11804.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 10V, Positive-QTOFsplash10-004l-0900000000-cc5fff8f247d99fff38d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 20V, Positive-QTOFsplash10-004i-3900000000-0b1d4e555e9f9cac28472019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 40V, Positive-QTOFsplash10-000l-9000000000-0961e2c24b383cd0e3762019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 10V, Negative-QTOFsplash10-0006-0900000000-09975742e47b369e7a6c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 20V, Negative-QTOFsplash10-01ox-9500000000-c870562532609d171abd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 40V, Negative-QTOFsplash10-001i-9000000000-507da0b4c98e00390b962019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 10V, Positive-QTOFsplash10-004i-1900000000-1e5020c9c737d720a7ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 20V, Positive-QTOFsplash10-0pvu-9400000000-ea569716972e8cc641112021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 40V, Positive-QTOFsplash10-052f-9100000000-78d43ac224d181d7f6a62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 10V, Negative-QTOFsplash10-0006-6900000000-f731e32b218f47090a152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 20V, Negative-QTOFsplash10-0a4i-9100000000-fcca5f37293ad1aefc732021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ethyl-4-hydroxymethyl- 3(2H)-Furanone 40V, Negative-QTOFsplash10-0006-9000000000-4d4cd6dabfea8d6e77e12021-10-21Wishart 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 IDFDB029686
KNApSAcK IDNot Available
Chemspider ID2326765
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3066538
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