Hmdb loader

Showing metabocard for 2-Nonenoic acid (HMDB0031271)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:01 UTC
Update Date2023-02-21 17:20:15 UTC
HMDB IDHMDB0031271
Secondary Accession Numbers
  • HMDB31271
Metabolite Identification
Common Name2-Nonenoic acid
Description2-Nonenoic acid, also known as 2-nonenoate, 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 significant number of articles have been published on 2-Nonenoic acid.
Structure
Data?1677000015
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031271 (2-Nonenoic acid)


  Mrv0541 02241219452D          

 11 10  0  0  0  0            999 V2000
    0.2872   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.5636    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
  2 11  2  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  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
M  END
Download

3D MOL for HMDB0031271 (2-Nonenoic acid)

HMDB0031271
     RDKit          3D
2-Nonenoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.9102    1.1995    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.2684    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -1.1634    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.1152   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.1801   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.0912   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.8914   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.5618    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.7445    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    0.8488    1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    1.9124   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.4460    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.6871   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.7132    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -0.4921    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -0.4987   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -2.2359    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -1.0640    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -1.4548   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -1.9199    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.6299    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.8933   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.1139   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.2426   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.9531   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.4137    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    2.8150    0.3527 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0031271 (2-Nonenoic acid)


  Mrv0541 02241219452D          

 11 10  0  0  0  0            999 V2000
    0.2872   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.5636    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
  2 11  2  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  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
M  END
> <DATABASE_ID>
HMDB0031271

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-

> <INCHI_KEY>
ADLXTJMPCFOTOO-FPLPWBNLSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.257457336849917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-non-2-enoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.142425612333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.296625035347832

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.969899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-nonylenic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031271 (2-Nonenoic acid)

HMDB0031271
     RDKit          3D
2-Nonenoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.9102    1.1995    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.2684    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -1.1634    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.1152   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.1801   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.0912   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.8914   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.5618    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.7445    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    0.8488    1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    1.9124   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.4460    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.6871   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.7132    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -0.4921    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -0.4987   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -2.2359    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -1.0640    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -1.4548   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -1.9199    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.6299    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.8933   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.1139   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.2426   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.9531   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.4137    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    2.8150    0.3527 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0031271 (2-Nonenoic 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  O   UNK     0       0.536  -0.614   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.690  -2.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.845  -2.611   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.920  -1.689   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.073  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.998   0.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.690   2.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.690   2.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.073   2.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.073   0.614   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.920  -2.919   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0031271 (2-Nonenoic acid)

COMPND    HMDB0031271
HETATM    1  C1  UNL     1      -2.910   1.200   0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.169  -0.268   0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.090  -1.163   0.529  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.776  -1.115  -0.139  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.063   0.180  -0.109  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.309   0.091  -0.800  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.176  -0.891  -0.149  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.328  -0.562   0.386  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.930   0.744   0.438  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.078   0.849   1.015  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.418   1.912  -0.063  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.127   1.446   0.901  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.796   1.687  -0.816  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.841   1.713   0.615  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.138  -0.492   0.601  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.448  -0.499  -1.021  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.471  -2.236   0.441  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.980  -1.064   1.661  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.938  -1.455  -1.215  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.101  -1.920   0.274  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.115   0.630   0.862  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.618   0.893  -0.782  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.653   1.114  -0.881  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.122  -0.243  -1.880  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.884  -1.953  -0.091  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.897  -1.414   0.855  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.557   2.815   0.353  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   25
CONECT    8    9   26
CONECT    9   10   10   11
CONECT   11   27
END
Download

SMILES for HMDB0031271 (2-Nonenoic acid)

CCCCCC\C=C/C(O)=O
Download

INCHI for HMDB0031271 (2-Nonenoic acid)

InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-NonenoateGenerator
alpha-Nonenoic acidHMDB
a-NonylenateGenerator
a-Nonylenic acidGenerator
alpha-NonylenateGenerator
Α-nonylenateGenerator
Α-nonylenic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name(2Z)-non-2-enoic acid
Traditional Nameα-nonylenic acid
CAS Registry Number3760-11-0
SMILES
CCCCCC\C=C/C(O)=O
InChI Identifier
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-
InChI KeyADLXTJMPCFOTOO-FPLPWBNLSA-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point173.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.205 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.53ALOGPS
logP3.14ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.97 m³·mol⁻¹ChemAxon
Polarizability18.26 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]+138.62731661259
DarkChem[M-H]-136.78631661259
DeepCCS[M+H]+140.53330932474
DeepCCS[M-H]-137.2730932474
DeepCCS[M-2H]-174.15430932474
DeepCCS[M+Na]+149.3430932474
AllCCS[M+H]+138.432859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.232859911
AllCCS[M+Na]+143.332859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-144.232859911

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, 2022.6.68 minutes32390414
Predicted by Siyang on May 30, 202216.1629 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.06 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2170.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid497.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid342.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid669.5 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 Acid646.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)152.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1447.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid464.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1431.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid498.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate575.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA485.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water16.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Nonenoic acidCCCCCC\C=C/C(O)=O2389.3Standard polar33892256
2-Nonenoic acidCCCCCC\C=C/C(O)=O1289.1Standard non polar33892256
2-Nonenoic acidCCCCCC\C=C/C(O)=O1316.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Nonenoic acid,1TMS,isomer #1CCCCCC/C=C\C(=O)O[Si](C)(C)C1408.3Semi standard non polar33892256
2-Nonenoic acid,1TBDMS,isomer #1CCCCCC/C=C\C(=O)O[Si](C)(C)C(C)(C)C1627.2Semi standard non polar33892256
Spectra
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 IDFDB003314
KNApSAcK IDC00016254
Chemspider ID4445849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282722
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047931
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.