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Showing metabocard for Hex-trans-2-enyl acetate (HMDB0302417)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:37:38 UTC
Update Date2021-09-23 17:37:38 UTC
HMDB IDHMDB0302417
Secondary Accession NumbersNone
Metabolite Identification
Common NameHex-trans-2-enyl acetate
DescriptionHex-trans-2-enyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hex-trans-2-enyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hex-trans-2-enyl acetate can be found in tea, which makes hex-trans-2-enyl acetate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302417 (Hex-trans-2-enyl acetate)


  Mrv1533007301516532D          

 12 11  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   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 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302417 (Hex-trans-2-enyl acetate)

HMDB0302417
     RDKit          3D
Hex-trans-2-enyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
    1.9584    1.3030    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.1169    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.1761    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -1.0261   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.0408   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -1.2023    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.0619    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    0.2875   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    1.4802    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -0.4145   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.5412   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    1.0251    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    2.1864    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    0.0711    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.2043   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.4146    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.9798   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.8938   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -0.9212   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.3153    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -2.0591    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    1.3140   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    2.3828   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    1.5932    1.2111 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  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
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

3D SDF for HMDB0302417 (Hex-trans-2-enyl acetate)


  Mrv1533007301516532D          

 12 11  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   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 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302417

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCC)=C(/[H])COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5-

> <INCHI_KEY>
HRHOWZHRCRZVCU-WAYWQWQTSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.198

> <EXACT_MASS>
142.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.410548583042015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-hex-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9295704896666663

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0044156508295154

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.45100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-hex-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302417 (Hex-trans-2-enyl acetate)

HMDB0302417
     RDKit          3D
Hex-trans-2-enyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
    1.9584    1.3030    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.1169    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.1761    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -1.0261   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.0408   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -1.2023    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.0619    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    0.2875   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    1.4802    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -0.4145   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.5412   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    1.0251    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    2.1864    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    0.0711    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.2043   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.4146    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.9798   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.8938   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -0.9212   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.3153    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -2.0591    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    1.3140   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    2.3828   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    1.5932    1.2111 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  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
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0302417 (Hex-trans-2-enyl acetate)

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
CONECT   11    5                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0302417 (Hex-trans-2-enyl acetate)

COMPND    HMDB0302417
HETATM    1  C1  UNL     1       1.958   1.303   0.428  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.890   0.117   0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.054  -1.176   0.201  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.126  -1.026  -0.935  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.163  -1.041  -0.805  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.881  -1.202   0.449  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.723  -0.062   0.721  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.741   0.287  -0.134  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.628   1.480   0.138  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.922  -0.415  -1.161  1.00  0.00           O  
HETATM   11  H1  UNL     1       1.423   1.541  -0.493  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.194   1.025   1.197  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.496   2.186   0.772  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.580   0.071   1.073  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.350   0.204  -0.760  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.652  -1.415   1.163  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.832  -1.980  -0.025  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.590  -0.894  -1.959  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.747  -0.921  -1.731  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.200  -1.315   1.291  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.612  -2.059   0.427  1.00  0.00           H  
HETATM   22  H12 UNL     1      -4.559   1.314  -0.447  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.144   2.383  -0.295  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.826   1.593   1.211  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   22   23   24
END
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SMILES for HMDB0302417 (Hex-trans-2-enyl acetate)

[H]\C(CCC)=C(/[H])COC(C)=O
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INCHI for HMDB0302417 (Hex-trans-2-enyl acetate)

InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2Z)-Hex-2-en-1-yl acetic acidGenerator
Hex-trans-2-enyl acetic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.198
Monoisotopic Molecular Weight142.099379691
IUPAC Name(2Z)-hex-2-en-1-yl acetate
Traditional Name(2Z)-hex-2-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
[H]\C(CCC)=C(/[H])COC(C)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5-
InChI KeyHRHOWZHRCRZVCU-WAYWQWQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP2.58ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.45 m³·mol⁻¹ChemAxon
Polarizability16.41 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
AllCCS[M+H]+134.18932859911
AllCCS[M+H-H2O]+130.08332859911
AllCCS[M+Na]+139.11932859911
AllCCS[M+NH4]+138.01632859911
AllCCS[M-H]-135.66132859911
AllCCS[M+Na-2H]-138.03432859911
AllCCS[M+HCOO]-140.69732859911
DeepCCS[M+H]+138.47330932474
DeepCCS[M-H]-135.94130932474
DeepCCS[M-2H]-171.87330932474
DeepCCS[M+Na]+146.91630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 10V, Positive-QTOFsplash10-0006-8900000000-d311e3620f82d1d8465a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 20V, Positive-QTOFsplash10-001i-9100000000-fdf805a07bc4a9e530052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-a96b6c79ac322447337b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 10V, Negative-QTOFsplash10-0006-9700000000-4911ed46b15fcb80cfb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-f17cb1bbd55053f2327e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-f9292264d40c1a876e3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 10V, Positive-QTOFsplash10-053r-9000000000-efc1e95b6351c42eee0a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-521025879ffd5b55af7c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 40V, Positive-QTOFsplash10-0a4i-9000000000-c54c737f0d0796315fd92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 10V, Negative-QTOFsplash10-0a59-9000000000-d3931ad0fefa6e7ace312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-2-enyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-36fb6c2304275f35ce372021-10-21Wishart 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 IDFDB004504
KNApSAcK IDNot Available
Chemspider ID4515728
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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