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Showing metabocard for trans-Cinnamyl alcohol (HMDB0029698)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:07 UTC
Update Date2023-02-21 17:19:03 UTC
HMDB IDHMDB0029698
Secondary Accession Numbers
  • HMDB29698
Metabolite Identification
Common Nametrans-Cinnamyl alcohol
Descriptiontrans-Cinnamyl alcohol, also known as 3-phenyl-2-propen-1-ol or styrylcarbinol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. trans-Cinnamyl alcohol is a sweet, balsam, and cinnamic tasting compound. trans-Cinnamyl alcohol is found, on average, in the highest concentration within highbush blueberries (Vaccinium corymbosum). trans-Cinnamyl alcohol has also been detected, but not quantified in, several different foods, such as dandelions (Taraxacum officinale), annual wild rice (Zizania aquatica), lemons (Citrus limon), celery stalks (Apium graveolens var. dulce), and white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.). This could make trans-cinnamyl alcohol a potential biomarker for the consumption of these foods. trans-Cinnamyl alcohol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on trans-Cinnamyl alcohol.
Structure
Data?1676999943
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029698 (trans-Cinnamyl alcohol)


  Mrv0541 02241218412D          

 10 10  0  0  0  0            999 V2000
    1.0721    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029698 (trans-Cinnamyl alcohol)

HMDB0029698
     RDKit          3D
trans-Cinnamyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.0626   -0.4866   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.5718   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.3290    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    0.2533   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    0.0200   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.0451   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.2661   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.4306    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.3708    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.1486    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -0.8437    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.4917    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    0.7465   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.2175    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.3816   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.0870   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.3149   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -0.6043    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.4860    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.1016    1.6869 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0029698 (trans-Cinnamyl alcohol)


  Mrv0541 02241218412D          

 10 10  0  0  0  0            999 V2000
    1.0721    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029698

> <DATABASE_NAME>
hmdb

> <SMILES>
OC\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+

> <INCHI_KEY>
OOCCDEMITAIZTP-QPJJXVBHSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.411925629164912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-phenylprop-2-en-1-ol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8158117219999996

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.62297059992013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526312659594935

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.1925

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnamyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029698 (trans-Cinnamyl alcohol)

HMDB0029698
     RDKit          3D
trans-Cinnamyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.0626   -0.4866   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.5718   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.3290    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    0.2533   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    0.0200   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.0451   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.2661   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.4306    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.3708    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.1486    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -0.8437    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.4917    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    0.7465   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.2175    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.3816   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.0870   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.3149   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -0.6043    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.4860    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.1016    1.6869 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0029698 (trans-Cinnamyl alcohol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -3.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615  -2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.328   1.935   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.316   3.475   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7                                                       
CONECT    9    1   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029698 (trans-Cinnamyl alcohol)

COMPND    HMDB0029698
HETATM    1  O1  UNL     1      -4.063  -0.487  -0.066  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.243   0.572  -0.438  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.838   0.329   0.033  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.825   0.253  -0.791  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.553   0.020  -0.384  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.571  -0.045  -1.344  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.875  -0.266  -0.956  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.233  -0.431   0.365  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.255  -0.371   1.320  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.951  -0.149   0.918  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.672  -0.844   0.788  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.575   1.492   0.101  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.223   0.747  -1.531  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.691   0.218   1.090  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.086   0.382  -1.853  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.264   0.087  -2.373  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.661  -0.315  -1.713  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.253  -0.604   0.679  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.428  -0.486   2.377  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.171  -0.102   1.687  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4    4   14
CONECT    4    5   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0029698 (trans-Cinnamyl alcohol)

OC\C=C\C1=CC=CC=C1
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INCHI for HMDB0029698 (trans-Cinnamyl alcohol)

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(e)-3-Phenyl-2-propen-1-olChEBI
3-Phenyl-2-propen-1-olChEBI
StyrylcarbinolChEBI
(2E)-3-Phenyl-2-propen-1-olHMDB
(2E)-3-Phenylprop-2-en-1-olHMDB
(e)-Cinnamyl alcoholHMDB
e-Cinnamic alcoholHMDB
e-Cinnamyl alcoholHMDB
3-Phenyl-2-propene-1-olMeSH
Cinnamyl alcohol, titanium (4+) saltMeSH
Cinnamic alcoholMeSH
3-Phenylprop-2-en-1-olMeSH
Cinnamyl alcoholMeSH
Cinnamyl alcohol, (e)-isomerMeSH
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name(2E)-3-phenylprop-2-en-1-ol
Traditional Namecinnamyl alcohol
CAS Registry Number4407-36-7
SMILES
OC\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChI KeyOOCCDEMITAIZTP-QPJJXVBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Styrene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point247.00 to 250.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6188 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.700The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.34 g/LALOGPS
logP1.93ALOGPS
logP1.82ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.19 m³·mol⁻¹ChemAxon
Polarizability15.41 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
DarkChem[M+H]+130.6231661259
DarkChem[M-H]-127.67231661259
DeepCCS[M+H]+128.16330932474
DeepCCS[M-H]-124.68230932474
DeepCCS[M-2H]-161.94430932474
DeepCCS[M+Na]+137.27930932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-131.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.81 minutes32390414
Predicted by Siyang on May 30, 202211.6251 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1911.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid393.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid146.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid245.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid438.3 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 Acid499.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)98.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1059.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid405.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1038.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid295.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate392.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA289.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water24.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-Cinnamyl alcoholOC\C=C\C1=CC=CC=C12200.0Standard polar33892256
trans-Cinnamyl alcoholOC\C=C\C1=CC=CC=C11273.2Standard non polar33892256
trans-Cinnamyl alcoholOC\C=C\C1=CC=CC=C11304.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-Cinnamyl alcohol,1TMS,isomer #1C[Si](C)(C)OC/C=C/C1=CC=CC=C11437.1Semi standard non polar33892256
trans-Cinnamyl alcohol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC/C=C/C1=CC=CC=C11672.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-05qc-9700000000-718fd9691cbd38d42c602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-001l-6900000000-44b04269b7d35e886fb92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-002f-9400000000-da49ee491f3478b8fa962017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-0036-9400000000-540e90374e70aac0f48b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-014i-0931100000-d1566613e817621550ba2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol GC-EI-TOF (Non-derivatized)splash10-014i-1910000000-f620d5e707e1170fdbb62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-05qc-9700000000-718fd9691cbd38d42c602018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-001l-6900000000-44b04269b7d35e886fb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-002f-9400000000-da49ee491f3478b8fa962018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-0036-9400000000-540e90374e70aac0f48b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol EI-B (Non-derivatized)splash10-014i-0931100000-d1566613e817621550ba2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-Cinnamyl alcohol GC-EI-TOF (Non-derivatized)splash10-014i-1910000000-f620d5e707e1170fdbb62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Cinnamyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uyl-4900000000-f5041423af8993736d982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Cinnamyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9500000000-c3c6821e8017673061002017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Cinnamyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Cinnamyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 10V, Positive-QTOFsplash10-014r-1900000000-09cdb433d6c848c26e892016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 20V, Positive-QTOFsplash10-014i-2900000000-c2a8b6fbde5be8d99b162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 40V, Positive-QTOFsplash10-0gbc-9500000000-e0d0b2dcc1928d2290e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 10V, Negative-QTOFsplash10-001i-0900000000-4b79ccedfe3d5be75d782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 20V, Negative-QTOFsplash10-001i-1900000000-71c55132d7ccd6582b5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 40V, Negative-QTOFsplash10-0fr6-9600000000-ce4480c7ad782675bdaa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 10V, Positive-QTOFsplash10-014l-4900000000-2cab5f77bd64078bc3f82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 20V, Positive-QTOFsplash10-0006-9600000000-06cea44318e246044cfd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 40V, Positive-QTOFsplash10-00kf-9100000000-e07a9637961c556fc4c52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 10V, Negative-QTOFsplash10-0udi-1900000000-27dd5aba23f62a0bb7742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 20V, Negative-QTOFsplash10-0gbc-3900000000-3b0e7fa691549cea10172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Cinnamyl alcohol 40V, Negative-QTOFsplash10-016r-9200000000-ce8637df94824e2a6ed62021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000888
KNApSAcK IDC00032375
Chemspider ID21105870
KEGG Compound IDC02394
BioCyc IDCINNAMYL-ALC
BiGG IDNot Available
Wikipedia LinkCinnamyl_alcohol
METLIN IDNot Available
PubChem Compound5315892
PDB IDNot Available
ChEBI ID33227
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040881
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
trans-Cinnamyl alcohol → {[(2E)-3-phenylprop-2-en-1-yl]oxy}sulfonic aciddetails
Enzyme Details
2. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
trans-Cinnamyl alcohol → 3,4,5-trihydroxy-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}oxane-2-carboxylic aciddetails