Hmdb loader

Showing metabocard for Chavicol (HMDB0034107)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:54:06 UTC
Update Date2023-02-21 17:23:53 UTC
HMDB IDHMDB0034107
Secondary Accession Numbers
  • HMDB34107
Metabolite Identification
Common NameChavicol
DescriptionChavicol, also known as 4-allylphenol, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Chavicol is a medicinal and phenolic tasting compound. Chavicol is found, on average, in the highest concentration within a few different foods, such as cloves (Syzygium aromaticum), sweet marjorams (Origanum majorana), and sweet basils (Ocimum basilicum) and in a lower concentration in pineapples (Ananas comosus). Chavicol has also been detected, but not quantified in, several different foods, such as allspices (Pimenta dioica), chinese cinnamons (Cinnamomum aromaticum), fats and oils, and gingers (Zingiber officinale). This could make chavicol a potential biomarker for the consumption of these foods. Chavicol 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 Chavicol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034107 (Chavicol)

  Mrv1652305291811322D          

 10 10  0  0  0  0            999 V2000
    0.5000    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034107 (Chavicol)

HMDB0034107
     RDKit          3D
Chavicol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2903    0.1762   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.6317   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -0.4637    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -0.2233    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.0684    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.3060   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.2927   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.5104   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.9879    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -1.2653    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    0.0745   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    0.9937   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.4393   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    0.3942    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3796    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.9221    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    2.3251   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.4442   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.8032    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.3135    0.3584 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0034107 (Chavicol)

  Mrv1652305291811322D          

 10 10  0  0  0  0            999 V2000
    0.5000    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034107

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(CC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2

> <INCHI_KEY>
RGIBXDHONMXTLI-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.951158099886104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.768251227333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50147367907245

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958425173561264

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.3262

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chavicol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034107 (Chavicol)

HMDB0034107
     RDKit          3D
Chavicol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2903    0.1762   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.6317   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -0.4637    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -0.2233    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.0684    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.3060   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.2927   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.5104   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.9879    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -1.2653    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    0.0745   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    0.9937   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.4393   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    0.3942    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3796    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.9221    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    2.3251   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.4442   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.8032    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.3135    0.3584 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

PDB for HMDB0034107 (Chavicol)

HEADER    PROTEIN                                 29-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-MAY-18         0                                  
HETATM    1  C   UNK     0       0.933   2.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.400   2.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.933  -0.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.267   0.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.400   0.572   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.734  -0.198   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.267   2.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.601   2.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.934   2.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.268   2.882   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    5                                                       
CONECT    3    5    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    3    6                                                  
CONECT    6    5                                                            
CONECT    7    1    4    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0034107 (Chavicol)

COMPND    HMDB0034107
HETATM    1  C1  UNL     1      -3.290   0.176  -1.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.302  -0.632  -0.764  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.582  -0.464   0.506  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.131  -0.223   0.306  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.300   1.068   0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.641   1.306  -0.011  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.562   0.293  -0.069  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.927   0.510  -0.256  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.091  -0.988   0.068  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.747  -1.265   0.256  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.835   0.074  -2.048  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.589   0.994  -0.465  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.016  -1.439  -1.426  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.980   0.394   1.088  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.686  -1.380   1.158  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.400   1.922   0.213  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.000   2.325  -0.118  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.292   1.444  -0.358  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.821  -1.803   0.023  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.432  -2.313   0.358  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5    5   10
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   18
CONECT    9   10   10   19
CONECT   10   20
END
Download

SMILES for HMDB0034107 (Chavicol)

OC1=CC=C(CC=C)C=C1
Download

INCHI for HMDB0034107 (Chavicol)

InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name4-(prop-2-en-1-yl)phenol
Traditional Namechavicol
CAS Registry Number501-92-8
SMILES
OC1=CC=C(CC=C)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
InChI KeyRGIBXDHONMXTLI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point16 °CNot Available
Boiling Point234.00 to 236.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1110 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.910The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB012373
KNApSAcK IDC00000621
Chemspider ID21105856
KEGG Compound IDC16930
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChavicol
METLIN IDNot Available
PubChem Compound68148
PDB IDNot Available
ChEBI ID50158
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015241
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.. .