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Showing metabocard for 6beta,7beta,10beta-Cadina-1,4-diene (HMDB0303897)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:28:29 UTC
Update Date2021-09-24 05:28:29 UTC
HMDB IDHMDB0303897
Secondary Accession NumbersNone
Metabolite Identification
Common Name6beta,7beta,10beta-Cadina-1,4-diene
DescriptionCubenene belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Based on a literature review very few articles have been published on Cubenene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)


  Mrv1533004241523212D          

  8 12  0  0  0  0            999 V2000
   -1.0820    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)

HMDB0303897
     RDKit          3D
6beta,7beta,10beta-Cadina-1,4-diene
 12 16  0  0  0  0  0  0  0  0999 V2000
   -0.1611    1.3182    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.8782    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.2294    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.5313    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.5275    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.1234    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.7194   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.0684   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    1.7223    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -0.3335    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.8549   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.5028   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  1  1  0
  8  5  1  0
  6  1  1  0
  7  2  1  0
  8  3  1  0
  3  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  END
Download

3D SDF for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)


  Mrv1533004241523212D          

  8 12  0  0  0  0            999 V2000
   -1.0820    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303897

> <DATABASE_NAME>
hmdb

> <SMILES>
C12C3C4C1=C1C2C3=C41

> <INCHI_IDENTIFIER>
InChI=1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H

> <INCHI_KEY>
KWFAQPWLROZBAY-UHFFFAOYSA-N

> <FORMULA>
C8H4

> <MOLECULAR_WEIGHT>
100.12

> <EXACT_MASS>
100.031300129

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.203121155370095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6-tetrahydrocubane

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.4572254519999999

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.346799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6-tetrahydrocubane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)

HMDB0303897
     RDKit          3D
6beta,7beta,10beta-Cadina-1,4-diene
 12 16  0  0  0  0  0  0  0  0999 V2000
   -0.1611    1.3182    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.8782    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.2294    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.5313    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.5275    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.1234    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.7194   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.0684   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    1.7223    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -0.3335    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.8549   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.5028   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  1  1  0
  8  5  1  0
  6  1  1  0
  7  2  1  0
  8  3  1  0
  3  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  END
Download

PDB for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.020   1.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.865   1.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.965   0.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.120  -0.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.008  -1.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.904  -0.484   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.247  -0.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.855  -1.097   0.000  0.00  0.00           C+0
CONECT    1    2    4    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    1    5                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    3    5                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   24    0
END
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3D PDB for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)

COMPND    HMDB0303897
HETATM    1  C1  UNL     1      -0.161   1.318   1.141  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.030   1.878   0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.234   1.229   0.908  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.226   0.531   1.793  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.072  -0.527   0.929  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.136   0.123   0.263  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.842   0.719  -0.756  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.066   0.068  -0.078  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.146   1.722   1.217  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.099  -0.333   0.082  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.683   0.855  -1.818  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.849  -0.503  -0.561  1.00  0.00           H  
CONECT    1    2    2    4    6
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4    5    5
CONECT    5    6    8
CONECT    6    7   10
CONECT    7    8   11
CONECT    8   12
END
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SMILES for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)

C12C3C4C1=C1C2C3=C41
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INCHI for HMDB0303897 (6beta,7beta,10beta-Cadina-1,4-diene)

InChI=1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6b,7b,10b-Cadina-1,4-dieneGenerator
6Β,7β,10β-cadina-1,4-dieneGenerator
Chemical FormulaC8H4
Average Molecular Weight100.12
Monoisotopic Molecular Weight100.031300129
IUPAC Name1,2,3,6-tetrahydrocubane
Traditional Name1,2,3,6-tetrahydrocubane
CAS Registry NumberNot Available
SMILES
C12C3C4C1=C1C2C3=C41
InChI Identifier
InChI=1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H
InChI KeyKWFAQPWLROZBAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassPolycyclic hydrocarbons
Sub ClassNot Available
Direct ParentPolycyclic hydrocarbons
Alternative Parents
Substituents
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
PropertyValueSource
logP0.66ALOGPS
logP-0.46ChemAxon
logS-1.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.35 m³·mol⁻¹ChemAxon
Polarizability10.2 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+116.55732859911
AllCCS[M+H-H2O]+111.63132859911
AllCCS[M+Na]+122.4932859911
AllCCS[M+NH4]+121.1632859911
AllCCS[M-H]-118.49932859911
AllCCS[M+Na-2H]-118.98232859911
AllCCS[M+HCOO]-119.56132859911
DeepCCS[M-2H]-165.14530932474
DeepCCS[M+Na]+139.46330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 10V, Positive-QTOFsplash10-0udi-0900000000-383e0da31a054fb80e802019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 20V, Positive-QTOFsplash10-0udi-0900000000-383e0da31a054fb80e802019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 40V, Positive-QTOFsplash10-0udi-0900000000-383e0da31a054fb80e802019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 10V, Negative-QTOFsplash10-0002-9000000000-6b82956bac5cd0f200bf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 20V, Negative-QTOFsplash10-0002-9000000000-6b82956bac5cd0f200bf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 40V, Negative-QTOFsplash10-0002-9000000000-6b82956bac5cd0f200bf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 10V, Positive-QTOFsplash10-0udi-0900000000-34eb8209f000e90f97882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 20V, Positive-QTOFsplash10-0udi-0900000000-34eb8209f000e90f97882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 40V, Positive-QTOFsplash10-0udi-0900000000-34eb8209f000e90f97882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 10V, Negative-QTOFsplash10-0002-9000000000-b11e687a0e13e52111652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 20V, Negative-QTOFsplash10-0002-9000000000-b11e687a0e13e52111652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta,7beta,10beta-Cadina-1,4-diene 40V, Negative-QTOFsplash10-0002-9000000000-b11e687a0e13e52111652021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029742
KNApSAcK IDC00029866
Chemspider ID57565641
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57357909
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available