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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:21 UTC

Update Date

2023-02-21 17:25:15 UTC

HMDB ID

HMDB0036215

Secondary Accession Numbers

HMDB36215

Metabolite Identification

Common Name

Ethyl octynecarboxylate

Description

Ethyl octynecarboxylate 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 Ethyl octynecarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036215
     RDKit          3D
Ethyl octynecarboxylate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.0290    1.0611    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.3959    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.0670    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.3418   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -0.7055   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.0185   -2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.4728   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.0381   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.4699   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.6202   -0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.2803    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    0.1326    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    1.3730    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.8161    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    2.1743    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8966    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.9732   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.4473    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.5810    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.5371    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -2.4463   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1010    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.1842   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    0.3785   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -0.5596   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.1184   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    0.2442    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.6862    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.8306    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    1.1861    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    2.1381    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0036215
     RDKit          3D
Ethyl octynecarboxylate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.0290    1.0611    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.3959    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.0670    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.3418   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -0.7055   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.0185   -2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.4728   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.0381   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.4699   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.6202   -0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.2803    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    0.1326    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    1.3730    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.8161    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    2.1743    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8966    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.9732   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.4473    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.5810    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.5371    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -2.4463   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1010    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.1842   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    0.3785   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -0.5596   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.1184   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    0.2442    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.6862    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.8306    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    1.1861    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    2.1381    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

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       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.957  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.623  -4.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622  -4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956  -4.977   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.956  -6.517   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.289  -4.207   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3    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    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0036215
HETATM    1  C1  UNL     1      -2.029   1.061   1.491  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.178   0.396   0.811  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.944  -1.067   0.547  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.767  -1.342  -0.322  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.876  -0.706  -1.690  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.656  -1.019  -2.523  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.502  -0.473  -1.798  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.447  -0.038  -1.187  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.577   0.470  -0.433  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.036   1.620  -0.657  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.192  -0.280   0.551  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.280   0.133   1.320  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.995   1.373   2.127  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.048   0.816   1.081  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.172   2.174   1.361  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.099   0.897   2.592  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.465   0.973  -0.069  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.055   0.447   1.520  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.843  -1.581   0.162  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.734  -1.537   1.542  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.738  -2.446  -0.499  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.803  -1.101   0.174  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.742  -1.184  -2.209  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.075   0.379  -1.623  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.734  -0.560  -3.506  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.605  -2.118  -2.621  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.200   0.244   0.703  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.496  -0.686   2.053  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.020   1.831   1.884  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.035   1.186   3.222  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.784   2.138   1.918  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   27   28
CONECT   13   29   30   31
END

HMDB0036215
     RDKit          3D
Ethyl octynecarboxylate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.0290    1.0611    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.3959    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.0670    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.3418   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -0.7055   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.0185   -2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.4728   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.0381   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.4699   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.6202   -0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.2803    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    0.1326    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    1.3730    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.8161    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    2.1743    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8966    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.9732   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.4473    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.5810    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.5371    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -2.4463   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1010    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.1842   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    0.3785   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -0.5596   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.1184   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    0.2442    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.6862    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.8306    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    1.1861    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    2.1381    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl octynecarboxylic acid	Generator
2-Nonynoic acid, ethyl ester	HMDB
Carbonic acid, ethyl octynyl ester	HMDB
Ethyl 2-nonynoate	HMDB
Ethyl nonynoate	HMDB
Ethyl octinecarbonate	HMDB
Ethyl octyne carbonate	HMDB
Ethyl-2-nonynoate	HMDB
FEMA 2448	HMDB

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

ethyl non-2-ynoate

Traditional Name

ethyl non-2-ynoate

CAS Registry Number

10031-92-2

SMILES

CCCCCCC#CC(=O)OCC

InChI Identifier

InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3

InChI Key

BFZNMUGAZYAMTG-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Ynoate 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036215)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036215)

Source

Endogenous

Endogenous (HMDB: HMDB0036215)

Animal

Animal (HMDB: HMDB0036215)

Exogenous

Food

Food (HMDB: HMDB0036215)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036215)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036215)

Lipid metabolism pathway (HMDB: HMDB0036215)

Biochemical process

Lipid transport (HMDB: HMDB0036215)

Role

Biological role

Energy source (HMDB: HMDB0036215)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036215)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036215)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	121.00 to 122.00 °C. @ 13.00 mm Hg	The Good Scents Company Information System
Water Solubility	46.45 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.239 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.98	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.81 m³·mol⁻¹	ChemAxon
Polarizability	22.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.855	31661259
DarkChem	[M-H]-	144.384	31661259
DeepCCS	[M+H]+	145.393	30932474
DeepCCS	[M-H]-	142.542	30932474
DeepCCS	[M-2H]-	179.86	30932474
DeepCCS	[M+Na]+	154.983	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl octynecarboxylate	CCCCCCC#CC(=O)OCC	1949.1	Standard polar	33892256
Ethyl octynecarboxylate	CCCCCCC#CC(=O)OCC	1309.9	Standard non polar	33892256
Ethyl octynecarboxylate	CCCCCCC#CC(=O)OCC	1315.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl octynecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9400000000-4a9ddf4a2c4e3dcb5cd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl octynecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl octynecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 10V, Positive-QTOF	splash10-001i-1900000000-cf1cfd0a6b698c4d9b92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Positive-QTOF	splash10-000j-8900000000-6fbe71f33f910329a6eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Positive-QTOF	splash10-052f-9000000000-357cb2e0d13c8af5497d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 10V, Negative-QTOF	splash10-001r-1900000000-c965959553ec6b5ad0a1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Negative-QTOF	splash10-0019-4900000000-80da73ef495f5db92d70	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Negative-QTOF	splash10-05nn-9400000000-bc4dcdaf969f22e1332d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 10V, Negative-QTOF	splash10-000i-0900000000-c31d3bd84950ce9c5a5b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Negative-QTOF	splash10-0670-1900000000-b50632f456d19c78ef95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Negative-QTOF	splash10-0fr7-9100000000-71380d67d5556cc65e57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 10V, Positive-QTOF	splash10-0a5i-9800000000-df4108bae010758d1982	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Positive-QTOF	splash10-0gea-9000000000-77b93e959463efec0ff7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Positive-QTOF	splash10-014i-9000000000-d011f27902c0c3c84b75	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015073

KNApSAcK ID

Not Available

Chemspider ID

55374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61451

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1022951

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl octynecarboxylate (HMDB0036215)

MOL for HMDB0036215 (Ethyl octynecarboxylate)

3D MOL for HMDB0036215 (Ethyl octynecarboxylate)

3D SDF for HMDB0036215 (Ethyl octynecarboxylate)

3D-SDF for HMDB0036215 (Ethyl octynecarboxylate)

PDB for HMDB0036215 (Ethyl octynecarboxylate)

3D PDB for HMDB0036215 (Ethyl octynecarboxylate)

SMILES for HMDB0036215 (Ethyl octynecarboxylate)

INCHI for HMDB0036215 (Ethyl octynecarboxylate)

Structure for HMDB0036215 (Ethyl octynecarboxylate)

3D Structure for HMDB0036215 (Ethyl octynecarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra