Hmdb loader

Showing metabocard for Methyl (Z)-2-decene-4,6,8-triynoate (HMDB0033765)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:31:35 UTC
Update Date2023-02-21 17:23:35 UTC
HMDB IDHMDB0033765
Secondary Accession Numbers
  • HMDB33765
Metabolite Identification
Common NameMethyl (Z)-2-decene-4,6,8-triynoate
DescriptionMethyl (Z)-2-decene-4,6,8-triynoate, also known as dehydromatricaria methyl ester or (e)-2-decene-4,6,8-triynoate methyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl (Z)-2-decene-4,6,8-triynoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

  Mrv0541 05061307212D          

 13 12  0  0  0  0            999 V2000
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  3  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

HMDB0033765
     RDKit          3D
Methyl (Z)-2-decene-4,6,8-triynoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -7.4588   -0.4244    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -0.1326    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.0933    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    0.3423    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.5380    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    0.7434   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.8982   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.0602   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.0855   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.2195   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    1.2409   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.8477    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -0.8394    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208   -1.1792   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703    0.5031    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334   -0.8266    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.9760   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -0.8193    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -1.5016   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -1.3012    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.1714   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  8 17  1  0
  9 18  1  0
 13 19  1  0
 13 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

  Mrv0541 05061307212D          

 13 12  0  0  0  0            999 V2000
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  3  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033765

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)\C=C\C#CC#CC#CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+

> <INCHI_KEY>
LBAVIXQTLKRIGP-MDZDMXLPSA-N

> <FORMULA>
C11H8O2

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.701822910292748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-dec-2-en-4,6,8-triynoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.7203416606666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.829866399208565

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
53.42420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydromatricaria ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

HMDB0033765
     RDKit          3D
Methyl (Z)-2-decene-4,6,8-triynoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -7.4588   -0.4244    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -0.1326    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.0933    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    0.3423    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.5380    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    0.7434   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.8982   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.0602   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.0855   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.2195   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    1.2409   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.8477    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -0.8394    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208   -1.1792   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703    0.5031    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334   -0.8266    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.9760   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -0.8193    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -1.5016   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -1.3012    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.1714   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  8 17  1  0
  9 18  1  0
 13 19  1  0
 13 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

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       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

COMPND    HMDB0033765
HETATM    1  C1  UNL     1      -7.459  -0.424   0.680  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.028  -0.133   0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.851   0.093   0.328  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.466   0.342   0.169  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.279   0.538   0.044  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.880   0.743  -0.102  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.310   0.898  -0.234  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.745   1.060  -0.387  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.584   0.085  -0.061  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.031   0.219  -0.203  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.590   1.241  -0.636  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.826  -0.848   0.162  1.00  0.00           O  
HETATM   13  C11 UNL     1       6.240  -0.839   0.070  1.00  0.00           C  
HETATM   14  H1  UNL     1      -7.721  -1.179  -0.103  1.00  0.00           H  
HETATM   15  H2  UNL     1      -8.070   0.503   0.568  1.00  0.00           H  
HETATM   16  H3  UNL     1      -7.633  -0.827   1.712  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.178   1.976  -0.770  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.136  -0.819   0.319  1.00  0.00           H  
HETATM   19  H6  UNL     1       6.511  -1.502  -0.793  1.00  0.00           H  
HETATM   20  H7  UNL     1       6.617  -1.301   1.003  1.00  0.00           H  
HETATM   21  H8  UNL     1       6.618   0.171  -0.090  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   19   20   21
END
Download

SMILES for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

COC(=O)\C=C\C#CC#CC#CC
Download

INCHI for HMDB0033765 (Methyl (Z)-2-decene-4,6,8-triynoate)

InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-2-Decene-4,6,8-triynoic acid methyl esterKegg
(e)-2-Decene-4,6,8-triynoate methyl esterGenerator
Methyl (Z)-2-decene-4,6,8-triynoic acidGenerator
cis-Dehydromaticaria esterMeSH
Dehydromatricaria methyl esterMeSH
Dehydromatricaria methyl ester, (e)-isomerMeSH
Dehydromatricaria methyl ester, 1-(14)C-labeledMeSH
cis-Dehydromatricaria methyl esterMeSH
Dehydromatricaria methyl ester, (Z)-isomerMeSH
(Z)-2-Decene-4,6,8-triynoic acid methylesterHMDB
2Z-Dehydromatricaria esterHMDB
Methyl ester(Z)-2-decene-4,6,8-triynoic acidHMDB
Chemical FormulaC11H8O2
Average Molecular Weight172.18
Monoisotopic Molecular Weight172.0524295
IUPAC Namemethyl (2E)-dec-2-en-4,6,8-triynoate
Traditional Namedehydromatricaria ester
CAS Registry Number2739-57-3
SMILES
COC(=O)\C=C\C#CC#CC#CC
InChI Identifier
InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
InChI KeyLBAVIXQTLKRIGP-MDZDMXLPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point114 - 115 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.42Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB011908
KNApSAcK IDC00001280
Chemspider ID4444586
KEGG Compound IDC08446
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281146
PDB IDNot Available
ChEBI ID4366
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. 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.