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Showing metabocard for xi-2-Ethylheptanoic acid (HMDB0030331)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:36:09 UTC
Update Date2023-02-21 17:19:32 UTC
HMDB IDHMDB0030331
Secondary Accession Numbers
  • HMDB30331
Metabolite Identification
Common Namexi-2-Ethylheptanoic acid
Descriptionxi-2-Ethylheptanoic 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 significant number of articles have been published on xi-2-Ethylheptanoic acid.
Structure
Data?1676999972
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030331 (xi-2-Ethylheptanoic acid)


  Mrv0541 05061305092D          

 11 10  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  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
M  END
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3D MOL for HMDB0030331 (xi-2-Ethylheptanoic acid)

HMDB0030331
     RDKit          3D
xi-2-Ethylheptanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.8350   -1.0928    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -0.7198   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.6599    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    1.0656   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.1495   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    0.5459   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -0.3716   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -1.7944   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    1.8643   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    2.3646    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.5808   -0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -2.1363    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -1.0615    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.4151    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -0.8223   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.4961    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    0.6777    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    1.4221    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    1.0088   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    2.1382   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.1751    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.8784   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.6333   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.3187    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    0.0052   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.9119   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -2.3347   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -2.3240   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    2.3866   -1.6571 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  1  0
  6  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0030331 (xi-2-Ethylheptanoic acid)


  Mrv0541 05061305092D          

 11 10  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  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
M  END
> <DATABASE_ID>
HMDB0030331

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

> <INCHI_KEY>
DYWSVUBJGFTOQC-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.046324078772713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylheptanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.243019736

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1807268310533505

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
44.850100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylheptanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0030331 (xi-2-Ethylheptanoic acid)

HMDB0030331
     RDKit          3D
xi-2-Ethylheptanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.8350   -1.0928    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -0.7198   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.6599    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    1.0656   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.1495   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    0.5459   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -0.3716   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -1.7944   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    1.8643   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    2.3646    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.5808   -0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -2.1363    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -1.0615    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.4151    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -0.8223   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.4961    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    0.6777    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    1.4221    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    1.0088   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    2.1382   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.1751    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.8784   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.6333   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.3187    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    0.0052   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.9119   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -2.3347   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -2.3240   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    2.3866   -1.6571 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  1  0
  6  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0030331 (xi-2-Ethylheptanoic acid)

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       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0030331 (xi-2-Ethylheptanoic acid)

COMPND    HMDB0030331
HETATM    1  C1  UNL     1       3.835  -1.093   0.667  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.528  -0.720  -0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.100   0.660   0.302  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.848   1.066  -0.415  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.290   0.149  -0.061  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.572   0.546  -0.741  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.722  -0.372  -0.424  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.508  -1.794  -0.821  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.998   1.864  -0.211  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.383   2.365   0.752  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.064   2.581  -0.739  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.057  -2.136   0.363  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.705  -1.062   1.747  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.603  -0.415   0.262  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.773  -0.822  -1.146  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.772  -1.496   0.158  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.980   0.678   1.411  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.890   1.422   0.060  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.079   1.009  -1.513  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.663   2.138  -0.183  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.395   0.175   1.049  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.018  -0.878  -0.316  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.399   0.633  -1.818  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.978  -0.319   0.650  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.605   0.005  -0.981  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.291  -1.912  -1.901  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.463  -2.335  -0.642  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.752  -2.324  -0.209  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.432   2.387  -1.657  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    9   23
CONECT    7    8   24   25
CONECT    8   26   27   28
CONECT    9   10   10   11
CONECT   11   29
END
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SMILES for HMDB0030331 (xi-2-Ethylheptanoic acid)

CCCCCC(CC)C(O)=O
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INCHI for HMDB0030331 (xi-2-Ethylheptanoic acid)

InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
XI-2-ethylheptanoateGenerator
2-EthylheptanoateHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name2-ethylheptanoic acid
Traditional Name2-ethylheptanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(CC)C(O)=O
InChI Identifier
InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChI KeyDYWSVUBJGFTOQC-UHFFFAOYSA-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
  • Methyl-branched fatty acid
  • Branched 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 effectNot Available
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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP3.04ALOGPS
logP3.24ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)5.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.85 m³·mol⁻¹ChemAxon
Polarizability19.05 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]+138.04531661259
DarkChem[M-H]-134.13931661259
DeepCCS[M+H]+138.68230932474
DeepCCS[M-H]-135.59630932474
DeepCCS[M-2H]-172.53830932474
DeepCCS[M+Na]+147.49630932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.332859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-2-Ethylheptanoic acidCCCCCC(CC)C(O)=O2031.3Standard polar33892256
xi-2-Ethylheptanoic acidCCCCCC(CC)C(O)=O1187.9Standard non polar33892256
xi-2-Ethylheptanoic acidCCCCCC(CC)C(O)=O1225.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-2-Ethylheptanoic acid,1TMS,isomer #1CCCCCC(CC)C(=O)O[Si](C)(C)C1252.8Semi standard non polar33892256
xi-2-Ethylheptanoic acid,1TBDMS,isomer #1CCCCCC(CC)C(=O)O[Si](C)(C)C(C)(C)C1477.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-2-Ethylheptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9300000000-69b5884da907972f3be62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2-Ethylheptanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-9310000000-089717f42d6564c076d92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2-Ethylheptanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2-Ethylheptanoic 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 - xi-2-Ethylheptanoic acid 10V, Positive-QTOFsplash10-0a4i-1900000000-e45d2d179c3cdfdd3fdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 20V, Positive-QTOFsplash10-08ml-6900000000-21643ca89dfadf13acc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-456fad74895c35b6db272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-5fddaed71ed1e777d4982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 20V, Negative-QTOFsplash10-08fr-1900000000-f9f4d8a4fa0bc6bbb4c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 40V, Negative-QTOFsplash10-03dl-9500000000-25e9bf37c092a7de939c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-aac81b10f548948ce2082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 20V, Negative-QTOFsplash10-0bt9-0900000000-1411178b33d777227a632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 40V, Negative-QTOFsplash10-0006-9100000000-daa6e0472e994fc1bcb42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 10V, Positive-QTOFsplash10-0a4i-9100000000-290bb93a0eb0d32b54af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 20V, Positive-QTOFsplash10-0ab9-9000000000-7335c4465f340c6c586f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Ethylheptanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-3d6316388f0c4c7414132021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified84.261 (0-1474.572) nmol/g wet fecesChildren (1 - 13 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified21.0653 (0-189.588) nmol/g wet fecesChildren (1 - 13 years old)Both
Autism		 details
FecesDetected and Quantified42.131 (0-400.241) nmol/g wet fecesChildren (1 - 13 years old)Both
Developmental Disorder Not Otherwise Specified		 details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002174
KNApSAcK IDNot Available
Chemspider ID17608
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18648
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 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.