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Showing metabocard for trans-2-Octenoic acid (HMDB0001568)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-20 22:13:23 UTC
Update Date2022-03-07 02:49:10 UTC
HMDB IDHMDB0001568
Secondary Accession Numbers
  • HMDB0010723
  • HMDB01568
  • HMDB10723
Metabolite Identification
Common Nametrans-2-Octenoic acid
Descriptiontrans-2-Octenoic acid or (2E)-oct-2-enoic acid is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a medium-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and an olefinic fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.
Structure
Data?1582752210
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001568 (trans-2-Octenoic acid)


  Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
   -2.3212   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001568 (trans-2-Octenoic acid)

HMDB0001568
     RDKit          3D
trans-2-Octenoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.3082    1.6495    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.2082    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.0159   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.3729   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -1.7317   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.7958   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0770    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.8169   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.8913   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.6067    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.6951    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    2.3209    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    1.9673    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.0915    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -0.4781    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.7378   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    0.1485   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.1638   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.4155   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -2.7380   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.7516    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.7449   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1640    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.3158    1.2011 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0001568 (trans-2-Octenoic acid)


  Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
   -2.3212   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001568

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

> <INCHI_KEY>
CWMPPVPFLSZGCY-VOTSOKGWSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.445373502992382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-oct-2-enoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.6978569473333334

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.252182202336849

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3689

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-octenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001568 (trans-2-Octenoic acid)

HMDB0001568
     RDKit          3D
trans-2-Octenoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.3082    1.6495    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.2082    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.0159   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.3729   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -1.7317   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.7958   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0770    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.8169   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.8913   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.6067    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.6951    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    2.3209    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    1.9673    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.0915    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -0.4781    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.7378   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    0.1485   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.1638   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.4155   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -2.7380   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.7516    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.7449   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1640    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.3158    1.2011 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0001568 (trans-2-Octenoic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.333  -1.397   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.667  -2.167   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -4.333   0.143   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.999  -2.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.666  -1.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.332  -2.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.002  -1.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.335  -2.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.669  -1.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.003  -2.167   0.000  0.00  0.00           C+0
CONECT    1    4    3    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0001568 (trans-2-Octenoic acid)

COMPND    HMDB0001568
HETATM    1  C1  UNL     1      -2.308   1.649   0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.799   0.208   0.685  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.478  -0.016  -0.754  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.966  -1.373  -1.072  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.306  -1.732  -0.351  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.418  -0.796  -0.675  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.021  -0.077   0.248  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.102   0.817  -0.149  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.444   0.891  -1.355  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.786   1.607   0.765  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.359   1.695   0.433  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.696   2.321   0.176  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.304   1.967   1.885  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.888   0.091   1.310  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.609  -0.478   1.035  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.718   0.738  -1.061  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.405   0.148  -1.340  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.705  -2.164  -0.845  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.746  -1.416  -2.159  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.646  -2.738  -0.671  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.200  -1.752   0.741  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.702  -0.745  -1.735  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.701  -0.164   1.287  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.654   1.316   1.201  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   10
CONECT   10   24
END
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SMILES for HMDB0001568 (trans-2-Octenoic acid)

CCCCC\C=C\C(O)=O
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INCHI for HMDB0001568 (trans-2-Octenoic acid)

InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-2-Octenoic acidChEBI
2-Octenoic acidChEBI
trans-alpha-Octenoic acidChEBI
(e)-2-OctenoateGenerator
2-OctenoateGenerator
trans-a-OctenoateGenerator
trans-a-Octenoic acidGenerator
trans-alpha-OctenoateGenerator
trans-Α-octenoateGenerator
trans-Α-octenoic acidGenerator
trans-2-OctenoateGenerator
(2E)-2-Octenoic acidHMDB
(2E)-Oct-2-enoic acidHMDB
trans-2-Octenoic acidHMDB, ChEBI
(e)-Oct-2-enoateHMDB
(e)-Oct-2-enoic acidHMDB
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(2E)-oct-2-enoic acid
Traditional Nametrans-2-octenoic acid
CAS Registry Number1871-67-6
SMILES
CCCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
InChI KeyCWMPPVPFLSZGCY-VOTSOKGWSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point5 - 6 °CNot Available
Boiling Point139.00 to 141.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.9Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg141.13430932474
[M-H]-Not Available141.134http://allccs.zhulab.cn/database/detail?ID=AllCCS00000256
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP3.01ALOGPS
logP2.7ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)5.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.37 m³·mol⁻¹ChemAxon
Polarizability16.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.24231661259
DarkChem[M-H]-131.93231661259
AllCCS[M+H]+134.53732859911
AllCCS[M-H]-135.76232859911
DeepCCS[M+H]+136.07330932474
DeepCCS[M-H]-133.10530932474
DeepCCS[M-2H]-169.86930932474
DeepCCS[M+Na]+144.88230932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.432859911
AllCCS[M+NH4]+138.432859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-140.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.86 minutes32390414
Predicted by Siyang on May 30, 202215.18 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2028.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid468.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid177.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid329.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid619.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid601.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)166.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1336.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid440.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1363.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid455.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid405.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate549.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA467.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water25.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-2-Octenoic acidCCCCC\C=C\C(O)=O2241.7Standard polar33892256
trans-2-Octenoic acidCCCCC\C=C\C(O)=O1195.5Standard non polar33892256
trans-2-Octenoic acidCCCCC\C=C\C(O)=O1217.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-2-Octenoic acid,1TMS,isomer #1CCCCC/C=C/C(=O)O[Si](C)(C)C1310.5Semi standard non polar33892256
trans-2-Octenoic acid,1TBDMS,isomer #1CCCCC/C=C/C(=O)O[Si](C)(C)C(C)(C)C1528.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - trans-2-Octenoic acid EI-B (Non-derivatized)splash10-0096-9000000000-801c8e0537a0c78cb64f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-2-Octenoic acid EI-B (Non-derivatized)splash10-0096-9000000000-801c8e0537a0c78cb64f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Octenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-054x-9100000000-674e58e1403584c375102016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Octenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05i3-9300000000-009fbcd018a04b967cd12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Octenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Octenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - trans-2-Octenoic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-0006-1900000000-b7bf23a0b3d2e169aaaf2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - trans-2-Octenoic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-0006-3900000000-8f50ffbb66fd8d8a40932012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - trans-2-Octenoic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-0006-4900000000-9d8bc0c8f59ac419fbfd2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - trans-2-Octenoic acid EI-B (HITACHI M-80B) , Positive-QTOFsplash10-0096-9000000000-41aeee8c78cb838799da2012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 10V, Positive-QTOFsplash10-002f-3900000000-eabda8115bfbf3fc6fca2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 20V, Positive-QTOFsplash10-001m-9200000000-38d844ded2c3da09c7462016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 40V, Positive-QTOFsplash10-0006-9000000000-b1716f6f88db0d93c4952016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 10V, Negative-QTOFsplash10-0006-1900000000-5d702aa87f7d38dc20092016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 20V, Negative-QTOFsplash10-0007-6900000000-ddfae845c01ce646730e2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 40V, Negative-QTOFsplash10-0007-9100000000-f2b136da6cc734a29fab2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 10V, Negative-QTOFsplash10-00dl-0900000000-e92c8d4ba859e2c18a1a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 20V, Negative-QTOFsplash10-0596-0900000000-15af8a5dc0356cd2f4b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 40V, Negative-QTOFsplash10-00kf-9000000000-5f0acc9c148a535551fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 10V, Positive-QTOFsplash10-0a4i-9100000000-35fbf6036a26b499b0402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-a8d30352fd0b19afc3f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Octenoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-45f40a1dbaae13a04dae2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB001088
KNApSAcK IDNot Available
Chemspider ID4445841
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6328
PubChem Compound5282714
PDB IDNot Available
ChEBI ID86544
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048161
References
Synthesis ReferenceKameda, Kenji; Chikaki, Mariko; Morimoto, Chie; Jiang, Ming; Okuda, Hiromichi. Insulin-like actions of trans-10-hydroxy-2-decanoic acid and its related substances. Wakan Iyakugaku Zasshi (1996), 13(4), 456-457.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Guha L, Seenivasagan T, Iqbal ST, Agrawal OP, Parashar BD: Behavioral and electrophysiological responses of Aedes albopictus to certain acids and alcohols present in human skin emanations. Parasitol Res. 2014 Oct;113(10):3781-7. doi: 10.1007/s00436-014-4044-0. Epub 2014 Jul 23. [PubMed:25049052 ]
  2. Galdiero F, Folgore A, Galdiero M, Tufano MA: Effect of modification of HEp 2 cell membrane lipidic phase on susceptibility to infection from herpes simplex virus. Infection. 1990 Nov-Dec;18(6):372-5. [PubMed:1963884 ]