Hmdb loader

Showing metabocard for (E)-1,11-Tridecadiene-3,5,7,9-tetrayne (HMDB0033582)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:38 UTC
Update Date2022-03-07 02:53:46 UTC
HMDB IDHMDB0033582
Secondary Accession Numbers
  • HMDB33582
Metabolite Identification
Common Name(E)-1,11-Tridecadiene-3,5,7,9-tetrayne
Description(E)-1,11-Tridecadiene-3,5,7,9-tetrayne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group (E)-1,11-Tridecadiene-3,5,7,9-tetrayne has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make (e)-1,11-tridecadiene-3,5,7,9-tetrayne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1,11-Tridecadiene-3,5,7,9-tetrayne.
Structure
Data?1563862428
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

  Mrv0541 05061307132D          

 13 12  0  0  0  0            999 V2000
   -4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  9  3  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  3  0  0  0  0
M  END
Download

3D MOL for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

HMDB0033582
     RDKit          3D
(E)-1,11-Tridecadiene-3,5,7,9-tetrayne
 21 20  0  0  0  0  0  0  0  0999 V2000
    7.0813   -2.1668    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -0.8902   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -0.4845   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.1658   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.1863   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.4662   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.7716   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    1.0194   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.3042   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.5528   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    1.8506   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876    0.9579   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -0.4590    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135   -2.4685    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -2.9132    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -0.1804   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    2.8735   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    1.1779   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -0.5697    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.7277   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -1.1344   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

  Mrv0541 05061307132D          

 13 12  0  0  0  0            999 V2000
   -4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  9  3  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033582

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/C#CC#CC#CC#CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4-

> <INCHI_KEY>
KBEMPFYJJCTZIG-XQRVVYSFSA-N

> <FORMULA>
C13H8

> <MOLECULAR_WEIGHT>
164.2026

> <EXACT_MASS>
164.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.372134575044086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11Z)-trideca-1,11-dien-3,5,7,9-tetrayne

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.9160355633333332

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.221500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11Z)-trideca-1,11-dien-3,5,7,9-tetrayne

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

HMDB0033582
     RDKit          3D
(E)-1,11-Tridecadiene-3,5,7,9-tetrayne
 21 20  0  0  0  0  0  0  0  0999 V2000
    7.0813   -2.1668    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -0.8902   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -0.4845   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.1658   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.1863   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.4662   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.7716   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    1.0194   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.3042   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.5528   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    1.8506   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876    0.9579   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -0.4590    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135   -2.4685    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -2.9132    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -0.1804   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    2.8735   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    1.1779   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -0.5697    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.7277   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -1.1344   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

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      -8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.160   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.620   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

COMPND    HMDB0033582
HETATM    1  C1  UNL     1       7.081  -2.167   0.172  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.807  -0.890  -0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.423  -0.485  -0.077  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.260  -0.166  -0.138  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.885   0.186  -0.204  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.707   0.466  -0.261  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.321   0.772  -0.319  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.868   1.019  -0.353  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.262   1.304  -0.371  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.447   1.553  -0.367  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.853   1.851  -0.336  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.788   0.958  -0.101  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.369  -0.459   0.152  1.00  0.00           C  
HETATM   14  H1  UNL     1       8.113  -2.468   0.227  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.287  -2.913   0.262  1.00  0.00           H  
HETATM   16  H3  UNL     1       7.611  -0.180  -0.088  1.00  0.00           H  
HETATM   17  H4  UNL     1      -5.153   2.873  -0.519  1.00  0.00           H  
HETATM   18  H5  UNL     1      -6.847   1.178  -0.077  1.00  0.00           H  
HETATM   19  H6  UNL     1      -5.230  -0.570   1.260  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.475  -0.728  -0.420  1.00  0.00           H  
HETATM   21  H8  UNL     1      -6.204  -1.134  -0.163  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   18
CONECT   13   19   20   21
END
Download

SMILES for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

C\C=C/C#CC#CC#CC#CC=C
Download

INCHI for HMDB0033582 ((E)-1,11-Tridecadiene-3,5,7,9-tetrayne)

InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4-
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H8
Average Molecular Weight164.2026
Monoisotopic Molecular Weight164.062600256
IUPAC Name(11Z)-trideca-1,11-dien-3,5,7,9-tetrayne
Traditional Name(11Z)-trideca-1,11-dien-3,5,7,9-tetrayne
CAS Registry Number26130-86-9
SMILES
C\C=C/C#CC#CC#CC#CC=C
InChI Identifier
InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4-
InChI KeyKBEMPFYJJCTZIG-XQRVVYSFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassEnynes
Direct ParentEnynes
Alternative Parents
Substituents
  • Enyne
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Acyclic acetylene
  • Acetylene
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot 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 IDFDB011670
KNApSAcK IDNot Available
Chemspider ID4509560
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352703
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1836891
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.. .