Hmdb loader

Showing metabocard for 1-Isopropyl-3-methylbenzene (HMDB0037051)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:17:38 UTC
Update Date2022-03-07 02:55:10 UTC
HMDB IDHMDB0037051
Secondary Accession Numbers
  • HMDB37051
Metabolite Identification
Common Name1-Isopropyl-3-methylbenzene
Description1-Isopropyl-3-methylbenzene, also known as 1-methyl-3-isopropylbenzene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 1-Isopropyl-3-methylbenzene is found, on average, in the highest concentration within sweet basils (Ocimum basilicum) and blackcurrants (Ribes nigrum). 1-Isopropyl-3-methylbenzene has also been detected, but not quantified in, fruits. This could make 1-isopropyl-3-methylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isopropyl-3-methylbenzene.
Structure
Data?1563862969
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037051 (1-Isopropyl-3-methylbenzene)

  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.0000    0.8250    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
    0.7145    1.2375    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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037051 (1-Isopropyl-3-methylbenzene)

HMDB0037051
     RDKit          3D
1-Isopropyl-3-methylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.0726   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.2723   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.6441    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.4235    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2585    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.3475    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.2116    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -0.5989   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.2037    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    0.3986   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.3343   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.9475   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.3612   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -0.7947    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -2.1362    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -1.8803    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.9003    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.5759   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.0736   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.6339   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    1.1375    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6950    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.7898   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.1192   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0037051 (1-Isopropyl-3-methylbenzene)

  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.0000    0.8250    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
    0.7145    1.2375    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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037051

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3

> <INCHI_KEY>
XCYJPXQACVEIOS-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.933451993057314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.731676356

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.290000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-cymene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037051 (1-Isopropyl-3-methylbenzene)

HMDB0037051
     RDKit          3D
1-Isopropyl-3-methylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.0726   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.2723   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.6441    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.4235    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2585    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.3475    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.2116    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -0.5989   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.2037    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    0.3986   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.3343   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.9475   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.3612   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -0.7947    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -2.1362    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -1.8803    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.9003    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.5759   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.0736   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.6339   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    1.1375    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6950    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.7898   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.1192   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0037051 (1-Isopropyl-3-methylbenzene)

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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    9   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    5    7                                                  
CONECT   10    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0037051 (1-Isopropyl-3-methylbenzene)

COMPND    HMDB0037051
HETATM    1  C1  UNL     1       2.766   1.073  -1.101  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.844   0.272  -0.250  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.409  -0.644   0.609  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.599  -1.424   1.432  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.229  -1.258   1.366  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.364  -0.347   0.514  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.832  -0.212   0.484  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.280  -0.599  -0.931  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.297   1.204   0.720  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.481   0.399  -0.278  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.637   1.334  -0.433  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.300   1.948  -1.551  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.203   0.361  -1.861  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.479  -0.795   0.682  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.073  -2.136   2.098  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.370  -1.880   2.019  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.288  -0.900   1.192  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.433  -0.576  -1.640  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.070   0.074  -1.278  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.689  -1.634  -0.918  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.380   1.138   1.009  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.782   1.695   1.558  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.274   1.790  -0.217  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.038   1.119  -0.954  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
CONECT   10   24
END
Download

SMILES for HMDB0037051 (1-Isopropyl-3-methylbenzene)

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

INCHI for HMDB0037051 (1-Isopropyl-3-methylbenzene)

InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-3-isopropylbenzeneMeSH
1-Methyl-3-(1-methylethyl)-benzeneHMDB
1-Methyl-3-(1-methylethyl)benzeneHMDB
1-Methyl-3-(1-methylethyl)benzene, 9ciHMDB
3-IsopropyltolueneHMDB
3-Methyl-1-isopropylbenzeneHMDB
beta-CymeneHMDB
m-CymeneHMDB
m-CymolHMDB
m-IsopropyltolueneHMDB
m-Mentha-1,3,5-trieneHMDB
m-MethylisopropylbenzeneHMDB
Meta-cymeneHMDB
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-methyl-3-(propan-2-yl)benzene
Traditional NameM-cymene
CAS Registry Number535-77-3
SMILES
CC(C)C1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
InChI KeyXCYJPXQACVEIOS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-63.75 °CNot Available
Boiling Point174.00 to 176.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.042 mg/mL at 25 °CNot Available
LogP4.50Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. Gahleitner F, Guallar-Hoyas C, Beardsmore CS, Pandya HC, Thomas CP: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath. Bioanalysis. 2013 Sep;5(18):2239-47. doi: 10.4155/bio.13.184. [PubMed:24053239 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016033
KNApSAcK IDC00010967
Chemspider ID10355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057021
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.. .