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Showing metabocard for xi-3-Nonenoic acid (HMDB0303440)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:54:52 UTC
Update Date2021-09-24 01:54:52 UTC
HMDB IDHMDB0303440
Secondary Accession NumbersNone
Metabolite Identification
Common Namexi-3-Nonenoic acid
Description(3Z)-non-3-enoic acid, also known as (3Z)-non-3-enoate, 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 very few articles have been published on (3Z)-non-3-enoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303440 (xi-3-Nonenoic acid)


  Mrv1533007141517472D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303440 (xi-3-Nonenoic acid)

HMDB0303440
     RDKit          3D
xi-3-Nonenoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.4134    1.0859    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -0.0883   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.4435   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -0.7370   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.6292   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.3602    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.4002    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    0.8212    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    0.8584   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    1.0884    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    0.6473   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.5516    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    0.5952    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    1.7778   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.6173    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.7001   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.1640   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    0.9613   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.3984   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.4807   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.0450    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -2.6332   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -2.2092    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.4776    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.8982   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    1.7333    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    1.1503   -1.9710 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  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
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0303440 (xi-3-Nonenoic acid)


  Mrv1533007141517472D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303440

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11)/b7-6-

> <INCHI_KEY>
ZBPYTVBKHKUNHG-SREVYHEPSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.40205589944613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-non-3-enoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.782680466

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.098599629775674

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.9932

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-non-3-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303440 (xi-3-Nonenoic acid)

HMDB0303440
     RDKit          3D
xi-3-Nonenoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.4134    1.0859    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -0.0883   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.4435   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -0.7370   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.6292   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.3602    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.4002    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    0.8212    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    0.8584   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    1.0884    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    0.6473   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.5516    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    0.5952    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    1.7778   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.6173    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.7001   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.1640   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    0.9613   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.3984   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.4807   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.0450    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -2.6332   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -2.2092    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.4776    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.8982   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    1.7333    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    1.1503   -1.9710 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  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
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0303440 (xi-3-Nonenoic acid)

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.978   2.516   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.312   0.206   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       6.311  -3.644   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       8.978  -2.104   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0303440 (xi-3-Nonenoic acid)

COMPND    HMDB0303440
HETATM    1  C1  UNL     1       3.413   1.086   0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.524  -0.088  -0.202  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.277   0.443  -0.901  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.459  -0.737  -1.308  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.039  -1.629  -0.269  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.017  -1.360   0.723  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.838  -0.400   0.980  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.981   0.821   0.176  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.458   0.858  -0.243  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.270   1.088   0.677  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.825   0.647  -1.553  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.053   1.552   1.153  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.403   0.595   0.476  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.567   1.778  -0.614  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.260  -0.617   0.735  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.145  -0.700  -0.883  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.761   1.164  -0.289  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.607   0.961  -1.844  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.188  -1.398  -1.943  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.283  -0.481  -2.128  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.917  -2.045   0.274  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.297  -2.633  -0.833  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.126  -2.209   1.520  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.521  -0.478   1.897  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.428   0.898  -0.741  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.869   1.733   0.833  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.625   1.150  -1.971  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    7   23
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   10   11
CONECT   11   27
END
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SMILES for HMDB0303440 (xi-3-Nonenoic acid)

[H]\C(CCCCC)=C(/[H])CC(O)=O
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INCHI for HMDB0303440 (xi-3-Nonenoic acid)

InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11)/b7-6-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3Z)-Non-3-enoateGenerator
XI-3-nonenoateGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.225
Monoisotopic Molecular Weight156.115029755
IUPAC Name(3Z)-non-3-enoic acid
Traditional Name(3Z)-non-3-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])CC(O)=O
InChI Identifier
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11)/b7-6-
InChI KeyZBPYTVBKHKUNHG-SREVYHEPSA-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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.3ALOGPS
logP2.78ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.99 m³·mol⁻¹ChemAxon
Polarizability18.4 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
AllCCS[M+H]+138.6232859911
AllCCS[M+H-H2O]+134.632859911
AllCCS[M+Na]+143.44432859911
AllCCS[M+NH4]+142.36432859911
AllCCS[M-H]-140.22532859911
AllCCS[M+Na-2H]-142.16632859911
AllCCS[M+HCOO]-144.37332859911
DeepCCS[M+H]+141.32830932474
DeepCCS[M-H]-137.68130932474
DeepCCS[M-2H]-175.45830932474
DeepCCS[M+Na]+150.99730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 10V, Positive-QTOFsplash10-0a4r-1900000000-56fc51ba3f0132a388cf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 20V, Positive-QTOFsplash10-08g0-8900000000-f59e7cecb1b8414872d92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 40V, Positive-QTOFsplash10-052f-9000000000-0f1cf823ae1cb050501d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-3361a40a9a95b81c767c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-8127e00d49522d2a70552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 40V, Negative-QTOFsplash10-0a4l-9200000000-06d86621589fa2991dc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 10V, Positive-QTOFsplash10-0a4j-9300000000-e081a9bb40f0b6cfdbdd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 20V, Positive-QTOFsplash10-067l-9000000000-86c559971ebcc2ef58ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 40V, Positive-QTOFsplash10-05ox-9000000000-3e1adaaaf67cfb5931e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 10V, Negative-QTOFsplash10-000i-0900000000-7317372c07ff297d08de2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 20V, Negative-QTOFsplash10-05n0-0900000000-184988bd123d1b194fc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Nonenoic acid 40V, Negative-QTOFsplash10-066r-9100000000-af8a46c1fb0a5554f23c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB013495
KNApSAcK IDNot Available
Chemspider ID4472012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available