Hmdb loader

Showing metabocard for 5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone (HMDB0303906)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:32:35 UTC
Update Date2021-09-24 05:32:35 UTC
HMDB IDHMDB0303906
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone
Description27538-09-6, also known as 4-HEMF or ehmf CPD, 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 27538-09-6.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)


  Mrv1533004181501552D          

 10 10  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    0.5678    1.1143    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
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)

HMDB0303906
     RDKit          3D
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8916   -0.0901   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.9751   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.3656    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.8978    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.9675    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.0389    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -2.0658    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    0.3397    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.6479   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.1017    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -0.6174    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -0.7401   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    0.4235   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.5925   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    1.6520    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.4953   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.5134    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -0.1742   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    1.5142    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    0.9616   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  5 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)


  Mrv1533004181501552D          

 10 10  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    0.5678    1.1143    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
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303906

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(O)C(=O)C(C)O1

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

> <INCHI_KEY>
QJYOEDXNPLUUAR-UHFFFAOYSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.35314464673455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-4-hydroxy-2-methyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.7312850889999998

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34262536835326

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.828960685585209

> <JCHEM_PKA_STRONGEST_BASIC>
-4.294970555095927

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.816700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-4-hydroxy-2-methyl-2H-furan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)

HMDB0303906
     RDKit          3D
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8916   -0.0901   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.9751   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.3656    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.8978    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.9675    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.0389    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -2.0658    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    0.3397    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.6479   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.1017    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -0.6174    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -0.7401   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    0.4235   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.5925   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    1.6520    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.4953   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.5134    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -0.1742   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    1.5142    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    0.9616   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  5 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

PDB for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   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  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)

COMPND    HMDB0303906
HETATM    1  C1  UNL     1      -2.892  -0.090  -0.043  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.799   0.975  -0.084  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.455   0.366   0.045  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.116  -0.898   0.179  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.019  -1.968   0.228  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.327  -1.039   0.271  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.012  -2.066   0.184  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.819   0.340   0.496  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.050   0.648  -0.319  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.717   1.102   0.041  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.793  -0.617   0.930  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.884  -0.740  -0.916  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.875   0.423  -0.009  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.891   1.593  -0.993  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.989   1.652   0.780  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.279  -2.495  -0.595  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.980   0.513   1.583  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.764  -0.174  -0.370  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.569   1.514   0.167  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.752   0.962  -1.333  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   16
CONECT    6    7    7    8
CONECT    8    9   10   17
CONECT    9   18   19   20
END
Download

SMILES for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)

CCC1=C(O)C(=O)C(C)O1
Download

INCHI for HMDB0303906 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)

InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h4,9H,3H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanoneMeSH
4-HEMFMeSH
4-Hydroxy-2-ethyl-5-methyl-3(2H)-furanoneMeSH
4-Hydroxy-5-ethyl-2-methyl-3(2H)-furanoneMeSH
5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanoneMeSH
EHMF CPDMeSH
Chemical FormulaC7H10O3
Average Molecular Weight142.154
Monoisotopic Molecular Weight142.062994182
IUPAC Name5-ethyl-4-hydroxy-2-methyl-2,3-dihydrofuran-3-one
Traditional Name5-ethyl-4-hydroxy-2-methyl-2H-furan-3-one
CAS Registry NumberNot Available
SMILES
CCC1=C(O)C(=O)C(C)O1
InChI Identifier
InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h4,9H,3H2,1-2H3
InChI KeyQJYOEDXNPLUUAR-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
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
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
logP0.06ALOGPS
logP0.73ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)7.83ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.82 m³·mol⁻¹ChemAxon
Polarizability14.35 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]+130.18632859911
AllCCS[M+H-H2O]+125.55832859911
AllCCS[M+Na]+135.74932859911
AllCCS[M+NH4]+134.50332859911
AllCCS[M-H]-127.81532859911
AllCCS[M+Na-2H]-129.50832859911
AllCCS[M+HCOO]-131.42632859911
DeepCCS[M+H]+135.96730932474
DeepCCS[M-H]-133.3930932474
DeepCCS[M-2H]-169.85630932474
DeepCCS[M+Na]+145.00230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.4683 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.02 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1761.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid449.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid162.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid293.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid101.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid597.9 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 Acid550.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)138.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1037.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid375.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1336.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate600.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA433.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water119.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O11339.1Semi standard non polar33892256
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O11434.6Standard non polar33892256
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O11366.7Standard polar33892256
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O11804.3Semi standard non polar33892256
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O11842.0Standard non polar33892256
5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O11744.7Standard polar33892256
Spectra
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 IDFDB029759
KNApSAcK IDNot Available
Chemspider ID84057
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93111
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