Hmdb loader

Showing metabocard for Myrtenal (HMDB0035250)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:12:06 UTC
Update Date2023-02-21 17:24:44 UTC
HMDB IDHMDB0035250
Secondary Accession Numbers
  • HMDB35250
Metabolite Identification
Common NameMyrtenal
DescriptionMyrtenal belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, myrtenal is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Myrtenal.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035250 (Myrtenal)

  Mrv0541 02241214522D          

 11 12  0  0  0  0            999 V2000
   -0.7707   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035250 (Myrtenal)

HMDB0035250
     RDKit          3D
Myrtenal
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.1674   -0.2488    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.0838    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.6950   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.9994   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -1.7866   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -0.8103    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.4788    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    1.4428    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.1716    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.9286   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.1279   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.3039    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.5523    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.2170    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.3831   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.3121    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.1261   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.5661   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -2.3571   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.5074    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -1.2671    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    2.5245    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.9970   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.0774   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.5698   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0035250 (Myrtenal)

  Mrv0541 02241214522D          

 11 12  0  0  0  0            999 V2000
   -0.7707   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035250

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CC1C(C=O)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3

> <INCHI_KEY>
KMRMUZKLFIEVAO-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.26803121974771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
1.8347377930000006

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.469792215667387

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.5141

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myrtenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035250 (Myrtenal)

HMDB0035250
     RDKit          3D
Myrtenal
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.1674   -0.2488    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.0838    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.6950   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.9994   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -1.7866   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -0.8103    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.4788    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    1.4428    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.1716    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.9286   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.1279   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.3039    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.5523    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.2170    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.3831   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.3121    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.1261   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.5661   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -2.3571   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.5074    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -1.2671    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    2.5245    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.9970   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.0774   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.5698   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0035250 (Myrtenal)

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      -1.439  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.439  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.105  -2.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.225  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.225  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.105   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.105  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.192  -2.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.439  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.105   1.925   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.439   2.696   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    1    3    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0035250 (Myrtenal)

COMPND    HMDB0035250
HETATM    1  C1  UNL     1      -1.167  -0.249   1.465  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.974   0.084   0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.219   0.695  -0.566  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.391  -0.999  -0.844  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.677  -1.787  -0.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.670  -0.810   0.441  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.450   0.479   0.370  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.341   1.443   0.926  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.412   1.172   1.531  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.228   0.929  -0.316  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.243   0.128  -1.638  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.240  -0.304   1.757  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.727   0.552   2.101  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.721  -1.217   1.772  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.034   1.383  -1.390  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.680   1.312   0.259  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.929  -0.126  -0.808  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.117  -1.566  -1.445  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.246  -2.357  -0.942  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.325  -2.507   0.571  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.536  -1.267   0.911  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.136   2.524   0.855  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.070   1.997  -0.437  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.256  -0.077  -2.013  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.391   0.570  -2.423  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   10
CONECT    3   15   16   17
CONECT    4    5   11   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   10
CONECT    8    9    9   22
CONECT   10   11   23
CONECT   11   24   25
END
Download

SMILES for HMDB0035250 (Myrtenal)

CC1(C)C2CC1C(C=O)=CC2
Download

INCHI for HMDB0035250 (Myrtenal)

InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-eneHMDB
6,6-Dimethyl-bicyclo[3,1,1]hept-2-ene-2-carboxaldehydeHMDB
FEMA 3395HMDB
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Traditional Namemyrtenal
CAS Registry Number23727-16-4
SMILES
CC1(C)C2CC1C(C=O)=CC2
InChI Identifier
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3
InChI KeyKMRMUZKLFIEVAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point215.74 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility215.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.98Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB013910
KNApSAcK IDC00030803
Chemspider ID55078
KEGG Compound IDC11939
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61130
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.