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Showing metabocard for Santene (HMDB0038140)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:25:23 UTC
Update Date2022-03-07 02:55:38 UTC
HMDB IDHMDB0038140
Secondary Accession Numbers
  • HMDB38140
Metabolite Identification
Common NameSantene
DescriptionSantene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Santene is found, on average, in the highest concentration within parsleys (Petroselinum crispum). Santene has also been detected, but not quantified in, cornmints (Mentha arvensis) and rosemaries (Rosmarinus officinalis). This could make santene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Santene.
Structure
Data?1563863145
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038140 (Santene)

  Mrv0541 05061310152D          

  9 10  0  0  0  0            999 V2000
    1.9087   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0038140 (Santene)

HMDB0038140
     RDKit          3D
Santene
 23 24  0  0  0  0  0  0  0  0999 V2000
    0.8732    1.9573    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.6618    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.3573   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.4461   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.3389   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.6417   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    0.3841   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.2890    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -1.2369    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.8079    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    2.5428    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    2.5834    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -1.3486   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    0.4401   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.5471    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -2.3166   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.0461   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.2912   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.0448   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    1.3991   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.7400    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.7615    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.5185    1.7231 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0038140 (Santene)

  Mrv0541 05061310152D          

  9 10  0  0  0  0            999 V2000
    1.9087   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C2CCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3

> <INCHI_KEY>
LSIXBBPOJBJQHN-UHFFFAOYSA-N

> <FORMULA>
C9H14

> <MOLECULAR_WEIGHT>
122.2075

> <EXACT_MASS>
122.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.44311866168159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylbicyclo[2.2.1]hept-2-ene

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.4579565016666667

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.9806

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylbicyclo[2.2.1]hept-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038140 (Santene)

HMDB0038140
     RDKit          3D
Santene
 23 24  0  0  0  0  0  0  0  0999 V2000
    0.8732    1.9573    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.6618    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.3573   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.4461   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.3389   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.6417   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    0.3841   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.2890    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -1.2369    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.8079    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    2.5428    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    2.5834    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -1.3486   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    0.4401   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.5471    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -2.3166   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.0461   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.2912   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.0448   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    1.3991   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.7400    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.7615    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.5185    1.7231 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0038140 (Santene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.563  -5.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.085  -2.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8    9                                                       
CONECT    6    1    7    8                                                  
CONECT    7    2    6    9                                                  
CONECT    8    3    5    6                                                  
CONECT    9    4    5    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0038140 (Santene)

COMPND    HMDB0038140
HETATM    1  C1  UNL     1       0.873   1.957   0.913  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.251   0.662   0.528  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.911  -0.357  -0.054  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.375  -0.446  -0.256  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.158  -1.339  -0.432  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.042  -0.642  -1.422  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.852   0.384  -0.615  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.181   0.289   0.720  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.020  -1.237   0.838  1.00  0.00           C  
HETATM   10  H1  UNL     1       1.802   1.808   1.529  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.185   2.543   1.537  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.137   2.583   0.039  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.596  -1.349  -0.860  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.790   0.440  -0.783  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.941  -0.547   0.697  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.172  -2.317  -0.665  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.389  -0.046  -2.100  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.671  -1.291  -2.022  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.908   0.045  -0.599  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.730   1.399  -1.002  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.672   0.740   1.550  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.965  -1.761   0.736  1.00  0.00           H  
HETATM   23  H14 UNL     1      -0.445  -1.518   1.723  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   13   14   15
CONECT    5    6    9   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21
CONECT    9   22   23
END
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SMILES for HMDB0038140 (Santene)

CC1=C(C)C2CCC1C2
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INCHI for HMDB0038140 (Santene)

InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-Dimethyl-2-norborneneHMDB
2,3-Dimethyl-bicyclo(2.2.1)hept-2-eneHMDB
2,3-Dimethyl-bicyclo[2.2.1]hept-2-eneHMDB
2,3-dimethylbicyclo(2.2.1)Hept-2-eneHMDB
SantenHMDB
Chemical FormulaC9H14
Average Molecular Weight122.2075
Monoisotopic Molecular Weight122.109550448
IUPAC Name2,3-dimethylbicyclo[2.2.1]hept-2-ene
Traditional Name2,3-dimethylbicyclo[2.2.1]hept-2-ene
CAS Registry Number529-16-8
SMILES
CC1=C(C)C2CCC1C2
InChI Identifier
InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
InChI KeyLSIXBBPOJBJQHN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point140.00 to 141.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12.23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.820 (est)The Good Scents Company Information System
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 IDFDB017368
KNApSAcK IDC00037789
Chemspider ID10269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10720
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1453141
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.. .