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Showing metabocard for Santolina triene (HMDB0061790)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:35 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061790
Secondary Accession Numbers
  • HMDB61790
Metabolite Identification
Common NameSantolina triene
DescriptionSantolina triene 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. Santolina triene is possibly neutral.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061790 (Santolina triene)

Selinene-beta
  Mrv1652304022019522D          
  Mrv0541 01161312072D          
 10  9  0  0  0  0            999 V2000
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
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3D MOL for HMDB0061790 (Santolina triene)

HMDB0061790
     RDKit          3D
Santolina triene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3816    1.6149    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    1.5301    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.4405   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.2083   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -0.1414   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.6517    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -0.9162   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.5840   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -1.8817   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -0.2678   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.4461    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.8644    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.3476    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.9388   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.8715   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.7005    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    0.6152    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    0.2854    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.6289   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.1715   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -1.3945    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -2.1596   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -2.6685   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.7146   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.6437    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    0.8171   -0.4622 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  3
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  3
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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3D SDF for HMDB0061790 (Santolina triene)

Selinene-beta
  Mrv1652304022019522D          
  Mrv0541 01161312072D          
 10  9  0  0  0  0            999 V2000
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061790

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3

> <INCHI_KEY>
ZQGDEJAPCUGBRH-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.48942262956611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethenyl-2,5-dimethylhexa-1,4-diene

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.3795505679999995

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.326599999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-2,5-dimethylhexa-1,4-diene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061790 (Santolina triene)

HMDB0061790
     RDKit          3D
Santolina triene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3816    1.6149    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    1.5301    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.4405   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.2083   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -0.1414   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.6517    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -0.9162   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.5840   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -1.8817   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -0.2678   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.4461    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.8644    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.3476    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.9388   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.8715   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.7005    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    0.6152    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    0.2854    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.6289   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.1715   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -1.3945    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -2.1596   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -2.6685   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.7146   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.6437    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    0.8171   -0.4622 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  3
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  3
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0061790 (Santolina triene)

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Selinene-beta                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       7.081   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.747   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.415   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    3    5                                                  
CONECT    2    1    4                                                       
CONECT    3    1    6    9                                                  
CONECT    4    2    7    8                                                  
CONECT    5    1   10                                                       
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0061790 (Santolina triene)

COMPND    HMDB0061790
HETATM    1  C1  UNL     1      -1.382   1.615   1.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.566   1.530   0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.568   0.440  -0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.761  -0.208  -0.825  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.847  -0.141  -0.140  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.016   0.652   1.086  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.073  -0.916  -0.585  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.618  -0.584  -0.447  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.233  -1.882  -0.415  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.070  -0.268  -0.371  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.370   2.446   2.073  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.109   0.864   1.553  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.152   2.348   0.232  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.775   0.939  -1.629  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.824  -0.871  -1.739  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.324   1.700   0.790  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.194   0.615   1.802  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.912   0.285   1.690  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.819  -1.629  -1.391  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.775  -0.171  -1.012  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.576  -1.395   0.259  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.195  -2.160  -0.514  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.964  -2.669  -0.289  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.598  -0.715  -1.286  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.560  -0.644   0.546  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.267   0.817  -0.462  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    8   14
CONECT    4    5    5   15
CONECT    5    6    7
CONECT    6   16   17   18
CONECT    7   19   20   21
CONECT    8    9    9   10
CONECT    9   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0061790 (Santolina triene)

CC(C)=CC(C=C)C(C)=C
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INCHI for HMDB0061790 (Santolina triene)

InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name3-ethenyl-2,5-dimethylhexa-1,4-diene
Traditional Name3-ethenyl-2,5-dimethylhexa-1,4-diene
CAS Registry NumberNot Available
SMILES
CC(C)=CC(C=C)C(C)=C
InChI Identifier
InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3
InChI KeyZQGDEJAPCUGBRH-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
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519872
PDB IDNot Available
ChEBI ID90018
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Chao LK, Hua KF, Hsu HY, Cheng SS, Liu JY, Chang ST: Study on the antiinflammatory activity of essential oil from leaves of Cinnamomum osmophloeum. J Agric Food Chem. 2005 Sep 7;53(18):7274-8. [PubMed:16131142 ]
  2. Liu K, Rossi PG, Ferrari B, Berti L, Casanova J, Tomi F: Composition, irregular terpenoids, chemical variability and antibacterial activity of the essential oil from Santolina corsica Jordan et Fourr. Phytochemistry. 2007 Jun;68(12):1698-705. Epub 2007 Jun 4. [PubMed:17544463 ]
  3. Gnavi G, Bertea CM, Usai M, Maffei ME: Comparative characterization of Santolina insularis chemotypes by essential oil composition, 5S-rRNA-NTS sequencing and EcoRV RFLP-PCR. Phytochemistry. 2010 Jun;71(8-9):930-6. doi: 10.1016/j.phytochem.2010.03.012. Epub 2010 Mar 28. [PubMed:20350730 ]
  4. Wikipedia [Link]