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Showing metabocard for 2-Phenyl-3-buten-ol (HMDB0304598)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:00:26 UTC
Update Date2021-09-24 11:00:26 UTC
HMDB IDHMDB0304598
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Phenyl-3-buten-ol
Description2-Phenyl-3-buten-ol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenyl-3-buten-ol has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 2-phenyl-3-buten-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Phenyl-3-buten-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304598 (2-Phenyl-3-buten-ol)


  Mrv1652308141918282D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for HMDB0304598 (2-Phenyl-3-buten-ol)

HMDB0304598
     RDKit          3D
2-Phenyl-3-buten-ol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6152    1.2306    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.3177    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.5107    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -0.4733   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.8300    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.1826   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.2124   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.9678   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.3163   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    1.3733   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.1028   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    1.7897    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.4463   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    0.1490    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -0.6866   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.4877   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -1.3039   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -1.8476    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.2608   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -1.7986   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.5206   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.3856   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    1.9547   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0304598 (2-Phenyl-3-buten-ol)


  Mrv1652308141918282D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304598

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(C=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-10(2,11)9-7-5-4-6-8-9/h3-8,11H,1H2,2H3

> <INCHI_KEY>
LRYWJUOPPCVNFT-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.7794216642623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylbut-3-en-2-ol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.2774896103333333

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.960450289828916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.253499043228831

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.345000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylbut-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304598 (2-Phenyl-3-buten-ol)

HMDB0304598
     RDKit          3D
2-Phenyl-3-buten-ol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6152    1.2306    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.3177    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.5107    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -0.4733   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.8300    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.1826   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.2124   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.9678   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.3163   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    1.3733   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.1028   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    1.7897    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.4463   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    0.1490    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -0.6866   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.4877   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -1.3039   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -1.8476    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.2608   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -1.7986   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.5206   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.3856   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    1.9547   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0304598 (2-Phenyl-3-buten-ol)

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1   10                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8   10                                                  
CONECT   10    2    3    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0304598 (2-Phenyl-3-buten-ol)

COMPND    HMDB0304598
HETATM    1  C1  UNL     1      -2.615   1.231   0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.712   0.318   1.172  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.012  -0.511   0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.719  -0.473  -1.182  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.117  -1.830   0.614  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.395  -0.183  -0.020  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.308  -1.212  -0.089  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.666  -0.968  -0.269  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.132   0.316  -0.383  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.224   1.373  -0.316  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.887   1.103  -0.137  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.076   1.790   1.700  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.921   1.446  -0.110  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.449   0.149   2.208  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.786  -0.687  -1.017  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.513   0.488  -1.671  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.250  -1.304  -1.776  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.811  -1.848   1.550  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.032  -2.261  -0.009  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.371  -1.799  -0.321  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.176   0.521  -0.522  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.573   2.386  -0.403  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.218   1.955  -0.091  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    6
CONECT    4   15   16   17
CONECT    5   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0304598 (2-Phenyl-3-buten-ol)

CC(O)(C=C)C1=CC=CC=C1
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INCHI for HMDB0304598 (2-Phenyl-3-buten-ol)

InChI=1S/C10H12O/c1-3-10(2,11)9-7-5-4-6-8-9/h3-8,11H,1H2,2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H12O
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.088815006
IUPAC Name2-phenylbut-3-en-2-ol
Traditional Name2-phenylbut-3-en-2-ol
CAS Registry NumberNot Available
SMILES
CC(O)(C=C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O/c1-3-10(2,11)9-7-5-4-6-8-9/h3-8,11H,1H2,2H3
InChI KeyLRYWJUOPPCVNFT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.36ALOGPS
logP2.28ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.96ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.34 m³·mol⁻¹ChemAxon
Polarizability16.78 ųChemAxon
Number of Rings1ChemAxon
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]+129.49332859911
AllCCS[M+H-H2O]+124.82532859911
AllCCS[M+Na]+135.10732859911
AllCCS[M+NH4]+133.84932859911
AllCCS[M-H]-130.75932859911
AllCCS[M+Na-2H]-132.10132859911
AllCCS[M+HCOO]-133.64332859911
DeepCCS[M+H]+130.1530932474
DeepCCS[M-H]-126.73630932474
DeepCCS[M-2H]-163.83730932474
DeepCCS[M+Na]+139.37530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.5434 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.37 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1834.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid402.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid160.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid243.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid128.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid434.2 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 Acid562.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)87.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1118.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid396.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1096.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid322.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate411.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA354.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water20.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-3-buten-ol 10V, Positive-QTOFsplash10-001i-0900000000-a68ea62ebfd50b40f6b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-3-buten-ol 20V, Positive-QTOFsplash10-0kai-5900000000-49cb231e4c63d9d663a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-3-buten-ol 40V, Positive-QTOFsplash10-0zi0-5900000000-f34f378520ae493e1add2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-3-buten-ol 10V, Negative-QTOFsplash10-0002-1900000000-939df18169ce03a1c1b72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-3-buten-ol 20V, Negative-QTOFsplash10-0udi-2900000000-2f0106be1d7fbdf104572021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-3-buten-ol 40V, Negative-QTOFsplash10-0fb9-9700000000-97d9a83020acfc5644be2021-10-21Wishart 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 IDFDB093544
KNApSAcK IDNot Available
Chemspider ID469251
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound538853
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