Hmdb loader

Showing metabocard for 2,4,7-Decatrienoic acid (HMDB0035235)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:11:13 UTC
Update Date2023-02-21 17:24:42 UTC
HMDB IDHMDB0035235
Secondary Accession Numbers
  • HMDB35235
Metabolite Identification
Common Name2,4,7-Decatrienoic acid
Description2,4,7-Decatrienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 2,4,7-Decatrienoic acid.
Structure
Data?1677000282
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035235 (2,4,7-Decatrienoic acid)


  Mrv0541 02241217102D          

 12 11  0  0  0  0            999 V2000
   -3.5744   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6198    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035235 (2,4,7-Decatrienoic acid)

HMDB0035235
     RDKit          3D
2,4,7-Decatrienoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.5560   -0.7233   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.6619   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.6011    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.9061   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8342    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.1230    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    0.3423    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5877    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.1520    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -1.0777   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -2.3061   -0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.5969   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -1.4234   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -0.8000   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.9604   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    1.0782   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    1.3257   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    0.3028    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.2053   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.4680    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.8446    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -1.1675    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    1.3836    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -1.6331    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.8957    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   -0.9597    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0035235 (2,4,7-Decatrienoic acid)


  Mrv0541 02241217102D          

 12 11  0  0  0  0            999 V2000
   -3.5744   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6198    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035235

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+

> <INCHI_KEY>
VNIDZLOWFDROIW-SIRUGEDZSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.180812368631088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7E)-deca-2,4,7-trienoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.863150964

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8788708586476455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
52.804100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7E)-deca-2,4,7-trienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035235 (2,4,7-Decatrienoic acid)

HMDB0035235
     RDKit          3D
2,4,7-Decatrienoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.5560   -0.7233   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.6619   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.6011    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.9061   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8342    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.1230    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    0.3423    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5877    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.1520    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -1.0777   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -2.3061   -0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.5969   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -1.4234   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -0.8000   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.9604   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    1.0782   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    1.3257   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    0.3028    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.2053   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.4680    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.8446    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -1.1675    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    1.3836    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -1.6331    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.8957    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   -0.9597    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0035235 (2,4,7-Decatrienoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.672  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.338  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.003  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.669  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.669  -0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.003  -1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.338  -0.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.338   1.157   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.672  -1.157   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0035235 (2,4,7-Decatrienoic acid)

COMPND    HMDB0035235
HETATM    1  C1  UNL     1      -4.556  -0.723  -0.984  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.968   0.662  -0.855  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.893   0.601   0.189  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.628   0.906  -0.078  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.600   0.834   0.974  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.485  -0.123   0.647  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.719   0.342   0.561  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.808  -0.588   0.239  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.068  -0.152   0.145  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.137  -1.078  -0.174  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.889  -2.306  -0.366  1.00  0.00           O  
HETATM   12  O2  UNL     1       6.435  -0.597  -0.266  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.697  -1.423  -1.080  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.261  -0.800  -1.834  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.026  -0.960  -0.004  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.610   1.078  -1.793  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.806   1.326  -0.506  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.120   0.303   1.206  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.409   1.205  -1.105  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.065   0.468   1.913  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.192   1.845   1.227  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.262  -1.168   0.486  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.968   1.384   0.719  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.649  -1.633   0.069  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.271   0.896   0.309  1.00  0.00           H  
HETATM   26  H14 UNL     1       7.140  -0.960   0.363  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   12
CONECT   12   26
END
Download

SMILES for HMDB0035235 (2,4,7-Decatrienoic acid)

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

INCHI for HMDB0035235 (2,4,7-Decatrienoic acid)

InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,7-DecatrienoateGenerator
2,4,7-Decatrienoic acid, ethyl esterHMDB
Ethyl 2,4,7-decatrienoateHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name(2E,4E,7E)-deca-2,4,7-trienoic acid
Traditional Name(2E,4E,7E)-deca-2,4,7-trienoic acid
CAS Registry Number78417-28-4
SMILES
CC\C=C\C\C=C\C=C\C(O)=O
InChI Identifier
InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+
InChI KeyVNIDZLOWFDROIW-SIRUGEDZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point134.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility13.42 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.999 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP3.3ALOGPS
logP2.86ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.8 m³·mol⁻¹ChemAxon
Polarizability19.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.39431661259
DarkChem[M-H]-141.07131661259
DeepCCS[M+H]+138.58630932474
DeepCCS[M-H]-134.75830932474
DeepCCS[M-2H]-171.76830932474
DeepCCS[M+Na]+147.30730932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+143.132859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-143.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,7-Decatrienoic acidCC\C=C\C\C=C\C=C\C(O)=O2633.6Standard polar33892256
2,4,7-Decatrienoic acidCC\C=C\C\C=C\C=C\C(O)=O1416.9Standard non polar33892256
2,4,7-Decatrienoic acidCC\C=C\C\C=C\C=C\C(O)=O1497.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4,7-Decatrienoic acid,1TMS,isomer #1CC/C=C/C/C=C/C=C/C(=O)O[Si](C)(C)C1548.0Semi standard non polar33892256
2,4,7-Decatrienoic acid,1TBDMS,isomer #1CC/C=C/C/C=C/C=C/C(=O)O[Si](C)(C)C(C)(C)C1788.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,7-Decatrienoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9600000000-2e8a6d76da99575653922017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,7-Decatrienoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9610000000-ff5d8d28e06e7008d6592017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,7-Decatrienoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 10V, Positive-QTOFsplash10-0002-0900000000-715aad566fe485a2bd5b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 20V, Positive-QTOFsplash10-0avj-5900000000-fc2d9e8ed7479dc94a0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 40V, Positive-QTOFsplash10-0uy3-9000000000-579030827d1e38cfeb8f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 10V, Negative-QTOFsplash10-014i-0900000000-f347429922ecb34d3cc42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 20V, Negative-QTOFsplash10-01ba-0900000000-20248431e0737172d1402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 40V, Negative-QTOFsplash10-052f-9400000000-36fd70d7ee0a430014c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 10V, Positive-QTOFsplash10-01bc-9600000000-0e9d1f6939818e3d339f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 20V, Positive-QTOFsplash10-0690-9000000000-abf47032559951eeb0d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 40V, Positive-QTOFsplash10-00or-9000000000-825b39d6fe0b07c44dc12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 10V, Negative-QTOFsplash10-00xr-0900000000-090e446813dfb50cc5842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 20V, Negative-QTOFsplash10-00di-6900000000-4dec9c0df4fe3004b6752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7-Decatrienoic acid 40V, Negative-QTOFsplash10-014l-9000000000-5e970bceaf4c0e30b24d2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB013892
KNApSAcK IDNot Available
Chemspider ID13953349
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18916326
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1582601
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.