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Showing metabocard for p-Mentha-1,3,5,8-tetraene (HMDB0029641)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:44 UTC
Update Date2022-03-07 02:52:14 UTC
HMDB IDHMDB0029641
Secondary Accession Numbers
  • HMDB29641
Metabolite Identification
Common Namep-Mentha-1,3,5,8-tetraene
Descriptionp-Mentha-1,3,5,8-tetraene, also known as 4-isopropenyltoluene, belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. p-Mentha-1,3,5,8-tetraene is a citrus, clove, and gasoline tasting compound. p-Mentha-1,3,5,8-tetraene is found, on average, in the highest concentration within red wine and star anises (Illicium verum). p-Mentha-1,3,5,8-tetraene has also been detected, but not quantified in, several different foods, such as lemons (Citrus limon), spearmints (Mentha spicata), parsleys (Petroselinum crispum), evergreen blackberries (Rubus laciniatus), and dills (Anethum graveolens). This could make p-mentha-1,3,5,8-tetraene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on p-Mentha-1,3,5,8-tetraene.
Structure
Data?1582753445
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    0.3656    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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 HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

HMDB0029641
     RDKit          3D
p-Mentha-1,3,5,8-tetraene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6874    0.4317    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.3291    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.2805   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.2569    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.5946    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.6574    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.1641   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.1334   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.0211   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.0731   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    1.1352    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.3269    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.3364   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0619   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.1168   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.2692    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.3187    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.9589    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.8584   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -0.2775   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.6690   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.7572   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    0.3656    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029641

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3

> <INCHI_KEY>
MMSLOZQEMPDGPI-UHFFFAOYSA-N

> <FORMULA>
C10H12

> <MOLECULAR_WEIGHT>
132.2023

> <EXACT_MASS>
132.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.352834196708212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.522763878333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.067499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

HMDB0029641
     RDKit          3D
p-Mentha-1,3,5,8-tetraene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6874    0.4317    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.3291    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.2805   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.2569    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.5946    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.6574    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.1641   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.1334   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.0211   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.0731   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    1.1352    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.3269    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.3364   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0619   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.1168   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.2692    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.3187    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.9589    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.8584   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -0.2775   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.6690   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.7572   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.682   2.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.682   1.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.682   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.682  -0.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.049   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.049   1.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.263   2.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.897  -2.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.897  -0.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.263   0.001   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   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 HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

COMPND    HMDB0029641
HETATM    1  C1  UNL     1      -2.687   0.432   1.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.074  -0.329   0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.839  -1.281  -0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.638  -0.257   0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.137   0.595   0.917  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.521   0.657   0.756  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.083  -0.164  -0.177  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.574  -0.133  -0.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.336  -1.021  -0.934  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.020  -1.073  -0.767  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.205   1.135   1.851  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.777   0.327   1.278  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.622  -2.336  -0.289  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.939  -1.062  -0.471  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.556  -1.117  -1.582  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.266   1.269   1.673  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.111   1.319   1.338  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.987  -0.959   0.209  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.991   0.858  -0.080  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.720  -0.277  -1.479  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.795  -1.669  -1.672  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.629  -1.757  -1.369  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5   10
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   18   19   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

CC(=C)C1=CC=C(C)C=C1
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INCHI for HMDB0029641 (p-Mentha-1,3,5,8-tetraene)

InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H12
Average Molecular Weight132.2023
Monoisotopic Molecular Weight132.093900384
IUPAC Name1-methyl-4-(prop-1-en-2-yl)benzene
Traditional Name1-methyl-4-(prop-1-en-2-yl)benzene
CAS Registry Number1195-32-0
SMILES
CC(=C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
InChI KeyMMSLOZQEMPDGPI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Styrene
  • Toluene
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-20 °CNot Available
Boiling Point186.00 to 189.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility35.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.782 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000812
KNApSAcK IDC00010905
Chemspider ID56173
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62385
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018551
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.. .