Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Cinnamyl alcohol (HMDB0029697)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:07 UTC
Update Date2022-03-07 02:52:15 UTC
HMDB IDHMDB0029697
Secondary Accession Numbers
  • HMDB29697
Metabolite Identification
Common NameCinnamyl alcohol
DescriptionCinnamyl alcohol, also known as styrylcarbinol or zimtalcohol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. Cinnamyl alcohol is a sweet, balsam, and bitter tasting compound. Cinnamyl alcohol is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum) and star anises (Illicium verum). Cinnamyl alcohol has also been detected, but not quantified in, several different foods, such as oil-seed camellia (Camellia oleifera), other bread, cumins (Cuminum cyminum), chickpeas (Cicer arietinum), and buffalo currants (Ribes aureum var. villosum). This could make cinnamyl alcohol a potential biomarker for the consumption of these foods. 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 a significant number of articles have been published on Cinnamyl alcohol.
Structure
Data?1582753453
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029697 (Cinnamyl alcohol)


  Mrv0541 02241217042D          

 10 10  0  0  0  0            999 V2000
    0.3296    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0305    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   -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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029697 (Cinnamyl alcohol)

HMDB0029697
     RDKit          3D
Cinnamyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2937    0.7418    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.3281    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.0810   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.0251   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.0617   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.6424    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.5899    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.0594    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6453   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.5925   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.9223    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.2952    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.3221    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.0445   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.2093   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.2179    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.0692    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.1087    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.1752   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.0835   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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 HMDB0029697 (Cinnamyl alcohol)


  Mrv0541 02241217042D          

 10 10  0  0  0  0            999 V2000
    0.3296    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0305    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   -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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029697

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC=CC1=CC=CC=C1

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

> <INCHI_KEY>
OOCCDEMITAIZTP-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.201600156828054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
43.19250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-2-propen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029697 (Cinnamyl alcohol)

HMDB0029697
     RDKit          3D
Cinnamyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2937    0.7418    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.3281    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.0810   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.0251   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.0617   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.6424    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.5899    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.0594    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6453   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.5925   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.9223    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.2952    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.3221    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.0445   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.2093   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.2179    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.0692    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.1087    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.1752   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.0835   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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

PDB for HMDB0029697 (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  O   UNK     0       0.615   3.464   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.615   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.615  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.615  -2.694   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0029697 (Cinnamyl alcohol)

COMPND    HMDB0029697
HETATM    1  O1  UNL     1       3.294   0.742   1.386  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.493  -0.328   0.866  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.137  -0.081  -0.509  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.966   0.025  -1.045  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.386  -0.062  -0.546  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.801  -0.642   0.618  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.130  -0.590   1.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.069   0.059   0.324  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.665   0.645  -0.851  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.365   0.593  -1.283  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.037   0.922   0.742  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.004  -1.295   0.969  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.629  -0.322   1.538  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.985   0.044  -1.254  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.982   0.209  -2.190  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.113  -1.218   1.216  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.385  -1.069   1.995  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.110   0.109   0.660  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.413   1.175  -1.466  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.091   1.084  -2.234  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
Download

SMILES for HMDB0029697 (Cinnamyl alcohol)

OCC=CC1=CC=CC=C1
Download

INCHI for HMDB0029697 (Cinnamyl alcohol)

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Phenyl-2-propen-1-olChEBI
StyrylcarbinolChEBI
ZimtalcoholChEBI
3-Phenyl-2-propene-1-olMeSH
Cinnamic alcoholMeSH
Cinnamyl alcohol, (e)-isomerMeSH
Cinnamyl alcohol, titanium (4+) saltMeSH
1-Phenyl-1-propen-3-olHMDB
3-Phenyl-2-propenolHMDB
3-Phenylallyl alcoholHMDB
3-Phenylprop-2-en-1-olHMDB, MeSH
Cinnamyl alcohol, 8ciHMDB
FEMA 2294HMDB
gamma-Phenylallyl alcoholHMDB
Phenyl-2-propen-1-olHMDB
Phenyl-2-propenolHMDB
Phenylallyl alcoholHMDB
StyroneHMDB
Styryl alcoholHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name3-phenylprop-2-en-1-ol
Traditional Name3-phenyl-2-propen-1-ol
CAS Registry Number104-54-1
SMILES
OCC=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
InChI KeyOOCCDEMITAIZTP-UHFFFAOYSA-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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point250.00 to 258.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6188 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.95Not Available
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
Polarizability15.2 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]+129.95831661259
DarkChem[M-H]-125.46331661259
DeepCCS[M+H]+127.51830932474
DeepCCS[M-H]-124.15830932474
DeepCCS[M-2H]-161.32130932474
DeepCCS[M+Na]+136.44230932474
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 Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cinnamyl alcoholOCC=CC1=CC=CC=C12200.0Standard polar33892256
Cinnamyl alcoholOCC=CC1=CC=CC=C11273.2Standard non polar33892256
Cinnamyl alcoholOCC=CC1=CC=CC=C11304.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cinnamyl alcohol,1TMS,isomer #1C[Si](C)(C)OCC=CC1=CC=CC=C11437.1Semi standard non polar33892256
Cinnamyl alcohol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC=CC1=CC=CC=C11672.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uyl-4900000000-f5041423af8993736d982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9500000000-c3c6821e8017673061002017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 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 - Cinnamyl alcohol 10V, Positive-QTOFsplash10-014r-0900000000-d61d9fd352f7bed6ae4e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 20V, Positive-QTOFsplash10-014i-1900000000-f7dabd1250954bcefeba2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 40V, Positive-QTOFsplash10-0gb9-8900000000-8482f1c6f481aa95c81c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 10V, Negative-QTOFsplash10-001i-0900000000-aee2c26cbb0d652aec2f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 20V, Negative-QTOFsplash10-001i-0900000000-1731b8b6e8d3c392931a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 40V, Negative-QTOFsplash10-0gdl-6900000000-ec41da5c5b1a22a7f9dc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 10V, Positive-QTOFsplash10-014r-0900000000-d61d9fd352f7bed6ae4e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 20V, Positive-QTOFsplash10-014i-1900000000-f7dabd1250954bcefeba2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 40V, Positive-QTOFsplash10-0gb9-8900000000-8482f1c6f481aa95c81c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 10V, Negative-QTOFsplash10-001i-0900000000-aee2c26cbb0d652aec2f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 20V, Negative-QTOFsplash10-001i-0900000000-1731b8b6e8d3c392931a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 40V, Negative-QTOFsplash10-0gdl-6900000000-ec41da5c5b1a22a7f9dc2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 10V, Negative-QTOFsplash10-0udi-1900000000-27dd5aba23f62a0bb7742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 20V, Negative-QTOFsplash10-0gbc-3900000000-3b0e7fa691549cea10172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 40V, Negative-QTOFsplash10-016r-9200000000-ce8637df94824e2a6ed62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 10V, Positive-QTOFsplash10-014l-4900000000-2cab5f77bd64078bc3f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 20V, Positive-QTOFsplash10-0006-9600000000-06cea44318e246044cfd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl alcohol 40V, Positive-QTOFsplash10-00kf-9100000000-e07a9637961c556fc4c52021-09-24Wishart 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
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 IDFDB000887
KNApSAcK IDC00042390
Chemspider ID302
KEGG Compound IDC02394
BioCyc IDCINNAMYL-ALC
BiGG IDNot Available
Wikipedia LinkCinnamyl_alcohol
METLIN IDNot Available
PubChem Compound5280511
PDB IDNot Available
ChEBI ID17177
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .