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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:51:32 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034074

Secondary Accession Numbers

HMDB34074

Metabolite Identification

Common Name

5-Oxooctadecanoic acid

Description

5-Oxooctadecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 5-Oxooctadecanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034074
     RDKit          3D
5-Oxooctadecanoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.9075   -1.1665    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.5639   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -0.4792   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -0.4023   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.6315   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.6844   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -0.6204   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.5721    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    0.4441   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.4343    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.4409   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.3841    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    0.0399   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    0.1405    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.2068    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -1.0518    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1600   -0.7626    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9412    0.2862    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2254   -0.2099   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138   -0.0565   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -0.8529   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896   -1.5599    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -1.5804    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   -0.0640    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -1.7268   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -2.4944   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.6235   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7052    0.4826   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -1.4081   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.2147    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.4437   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    1.6254   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    1.5489   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.8702    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -1.0106   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -1.3910    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -1.5868   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.3540    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    1.4683   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.1294   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    0.7208    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -0.5943   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.4550   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    1.3488   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    1.6966    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.1115   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.7675    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -0.2003   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -1.9183    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -1.3959   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629   -1.6891    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172   -0.3551    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    0.4743    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433    1.2664    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997   -1.6033   -0.3394 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
M  END


  Mrv0541 05061307332D          

 21 20  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034074

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h2-16H2,1H3,(H,20,21)

> <INCHI_KEY>
UIROXHXJKJUFSV-UHFFFAOYSA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.4608

> <EXACT_MASS>
298.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30441033954285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxooctadecanoic acid

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.966502382333333

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5502748486295

> <JCHEM_PKA_STRONGEST_BASIC>
-7.347242396173273

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
86.92699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-keto stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034074
     RDKit          3D
5-Oxooctadecanoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.9075   -1.1665    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.5639   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -0.4792   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -0.4023   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.6315   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.6844   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -0.6204   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.5721    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    0.4441   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.4343    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.4409   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.3841    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    0.0399   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    0.1405    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.2068    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -1.0518    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1600   -0.7626    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9412    0.2862    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2254   -0.2099   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138   -0.0565   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -0.8529   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896   -1.5599    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -1.5804    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   -0.0640    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -1.7268   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -2.4944   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.6235   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7052    0.4826   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -1.4081   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.2147    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.4437   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    1.6254   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    1.5489   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.8702    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -1.0106   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -1.3910    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -1.5868   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.3540    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    1.4683   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.1294   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    0.7208    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -0.5943   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.4550   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    1.3488   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    1.6966    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.1115   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.7675    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -0.2003   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -1.9183    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -1.3959   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629   -1.6891    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172   -0.3551    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    0.4743    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433    1.2664    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997   -1.6033   -0.3394 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
M  END

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      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      34.484   9.129   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.819   9.129   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   15   16                                                       
CONECT   14   12   17                                                       
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   19                                                  
CONECT   18   16   20   21                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0034074
HETATM    1  C1  UNL     1       7.908  -1.166   1.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.924  -1.564  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.218  -0.479  -0.880  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.801  -0.402  -0.333  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.983   0.632  -1.020  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.604   0.684  -0.424  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.906  -0.620  -0.564  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.505  -0.572   0.023  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.627   0.444  -0.637  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.750   0.434   0.001  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.675   1.441  -0.627  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.006   1.384   0.053  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.682   0.040  -0.037  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.996   0.141   0.691  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.273   1.207   1.195  1.00  0.00           O  
HETATM   16  C15 UNL     1      -5.871  -1.052   0.755  1.00  0.00           C  
HETATM   17  C16 UNL     1      -7.160  -0.763   1.449  1.00  0.00           C  
HETATM   18  C17 UNL     1      -7.941   0.286   0.703  1.00  0.00           C  
HETATM   19  C18 UNL     1      -8.225  -0.210  -0.675  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.414  -0.056  -1.617  1.00  0.00           O  
HETATM   21  O3  UNL     1      -9.421  -0.853  -0.900  1.00  0.00           O  
HETATM   22  H1  UNL     1       8.790  -1.560   1.907  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.998  -1.580   1.833  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.840  -0.064   1.410  1.00  0.00           H  
HETATM   25  H4  UNL     1       8.961  -1.727  -0.451  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.302  -2.494  -0.246  1.00  0.00           H  
HETATM   27  H6  UNL     1       7.243  -0.624  -1.958  1.00  0.00           H  
HETATM   28  H7  UNL     1       7.705   0.483  -0.576  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.321  -1.408  -0.504  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.800  -0.215   0.748  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.910   0.444  -2.127  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.501   1.625  -0.878  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.017   1.549  -0.801  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.705   0.870   0.688  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.856  -1.011  -1.591  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.437  -1.391   0.050  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.088  -1.587  -0.090  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.610  -0.354   1.095  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.013   1.468  -0.624  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.524   0.129  -1.709  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.608   0.721   1.063  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.153  -0.594  -0.111  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.238   2.455  -0.415  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.747   1.349  -1.713  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.943   1.697   1.124  1.00  0.00           H  
HETATM   46  H25 UNL     1      -3.700   2.111  -0.464  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.097  -0.768   0.447  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.934  -0.200  -1.092  1.00  0.00           H  
HETATM   49  H28 UNL     1      -5.348  -1.918   1.235  1.00  0.00           H  
HETATM   50  H29 UNL     1      -6.084  -1.396  -0.288  1.00  0.00           H  
HETATM   51  H30 UNL     1      -7.763  -1.689   1.584  1.00  0.00           H  
HETATM   52  H31 UNL     1      -6.917  -0.355   2.475  1.00  0.00           H  
HETATM   53  H32 UNL     1      -8.907   0.474   1.249  1.00  0.00           H  
HETATM   54  H33 UNL     1      -7.443   1.266   0.644  1.00  0.00           H  
HETATM   55  H34 UNL     1      -9.800  -1.603  -0.339  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   15   16
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   20   21
CONECT   21   55
END

HMDB0034074
     RDKit          3D
5-Oxooctadecanoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.9075   -1.1665    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.5639   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -0.4792   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -0.4023   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.6315   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.6844   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -0.6204   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.5721    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    0.4441   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.4343    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.4409   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.3841    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    0.0399   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    0.1405    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.2068    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -1.0518    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1600   -0.7626    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9412    0.2862    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2254   -0.2099   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138   -0.0565   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -0.8529   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896   -1.5599    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -1.5804    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   -0.0640    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -1.7268   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -2.4944   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.6235   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7052    0.4826   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -1.4081   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.2147    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.4437   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    1.6254   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    1.5489   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.8702    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -1.0106   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -1.3910    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -1.5868   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.3540    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    1.4683   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.1294   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    0.7208    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -0.5943   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.4550   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    1.3488   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    1.6966    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.1115   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.7675    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -0.2003   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -1.9183    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -1.3959   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629   -1.6891    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172   -0.3551    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    0.4743    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433    1.2664    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997   -1.6033   -0.3394 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Oxooctadecanoate	Generator
5-Ketostearic acid	HMDB
5-oxo-Octadecanoic acid	HMDB
5-Oxostearic acid	HMDB
5-Keto stearate	Generator

Chemical Formula

C₁₈H₃₄O₃

Average Molecular Weight

298.4608

Monoisotopic Molecular Weight

298.250794954

IUPAC Name

5-oxooctadecanoic acid

Traditional Name

5-keto stearic acid

CAS Registry Number

16694-31-8

SMILES

CCCCCCCCCCCCCC(=O)CCCC(O)=O

InChI Identifier

InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h2-16H2,1H3,(H,20,21)

InChI Key

UIROXHXJKJUFSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000242 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0034074)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034074)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034074)

Source

Endogenous

Endogenous (HMDB: HMDB0034074)

Animal

Animal (HMDB: HMDB0034074)

Exogenous

Food

Food (HMDB: HMDB0034074)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0034074)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034074)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034074)

Lipid metabolism pathway (HMDB: HMDB0034074)

Cellular process

Cell signaling (HMDB: HMDB0034074)

Biochemical process

Lipid transport (HMDB: HMDB0034074)

Role

Biological role

Energy source (HMDB: HMDB0034074)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034074)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00072 g/L	ALOGPS
logP	6.13	ALOGPS
logP	5.97	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	86.93 m³·mol⁻¹	ChemAxon
Polarizability	38.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.51	31661259
DarkChem	[M-H]-	178.07	31661259
DeepCCS	[M+H]+	179.184	30932474
DeepCCS	[M-H]-	175.165	30932474
DeepCCS	[M-2H]-	212.162	30932474
DeepCCS	[M+Na]+	188.081	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	183.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	10.88 minutes	32390414
Predicted by Siyang on May 30, 2022	21.5094 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2935.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	565.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	237.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	284.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	560.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	913.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	840.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2018.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	586.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1797.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	664.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	472.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	537.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	491.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Oxooctadecanoic acid	CCCCCCCCCCCCCC(=O)CCCC(O)=O	3577.4	Standard polar	33892256
5-Oxooctadecanoic acid	CCCCCCCCCCCCCC(=O)CCCC(O)=O	2233.6	Standard non polar	33892256
5-Oxooctadecanoic acid	CCCCCCCCCCCCCC(=O)CCCC(O)=O	2301.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Oxooctadecanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)CCCC(=O)O[Si](C)(C)C	2425.6	Semi standard non polar	33892256
5-Oxooctadecanoic acid,1TMS,isomer #2	CCCCCCCCCCCCCC(=CCCC(=O)O)O[Si](C)(C)C	2501.5	Semi standard non polar	33892256
5-Oxooctadecanoic acid,1TMS,isomer #3	CCCCCCCCCCCCC=C(CCCC(=O)O)O[Si](C)(C)C	2514.9	Semi standard non polar	33892256
5-Oxooctadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2525.0	Semi standard non polar	33892256
5-Oxooctadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2500.7	Standard non polar	33892256
5-Oxooctadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCC=C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2528.7	Semi standard non polar	33892256
5-Oxooctadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCC=C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2494.7	Standard non polar	33892256
5-Oxooctadecanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)CCCC(=O)O[Si](C)(C)C(C)(C)C	2679.6	Semi standard non polar	33892256
5-Oxooctadecanoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=CCCC(=O)O)O[Si](C)(C)C(C)(C)C	2736.4	Semi standard non polar	33892256
5-Oxooctadecanoic acid,1TBDMS,isomer #3	CCCCCCCCCCCCC=C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	2746.1	Semi standard non polar	33892256
5-Oxooctadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3028.9	Semi standard non polar	33892256
5-Oxooctadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2829.7	Standard non polar	33892256
5-Oxooctadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3025.2	Semi standard non polar	33892256
5-Oxooctadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2821.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Oxooctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5910000000-3d5c791772898211b291	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Oxooctadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05ic-9242000000-48a5468a7c14f4a1e826	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Oxooctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 10V, Positive-QTOF	splash10-000t-0090000000-ac87aa1371300be6a6ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 20V, Positive-QTOF	splash10-0hh9-6590000000-876ceed8cd533c60947f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 40V, Positive-QTOF	splash10-0006-7910000000-cb61a1340778c9f8541b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-cc86bb884d7d90d3c800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 20V, Negative-QTOF	splash10-0f92-2290000000-38b76c4d31ec4fac8f2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9230000000-b3f6c9476a65f68e3508	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 10V, Positive-QTOF	splash10-01q9-1190000000-8e68033949707e1922ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 20V, Positive-QTOF	splash10-03ea-9480000000-582022cbc19b44c99fbb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-82134ae36ac2cfeb938f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-5206d3778722033bf7e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 20V, Negative-QTOF	splash10-0002-3190000000-c7057c900a50eb2ca16e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Oxooctadecanoic acid 40V, Negative-QTOF	splash10-054p-9630000000-94893d6067ba65b829f5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012332

KNApSAcK ID

Not Available

Chemspider ID

77153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85548

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5-Oxooctadecanoic acid (HMDB0034074)

MOL for HMDB0034074 (5-Oxooctadecanoic acid)

3D MOL for HMDB0034074 (5-Oxooctadecanoic acid)

3D SDF for HMDB0034074 (5-Oxooctadecanoic acid)

3D-SDF for HMDB0034074 (5-Oxooctadecanoic acid)

PDB for HMDB0034074 (5-Oxooctadecanoic acid)

3D PDB for HMDB0034074 (5-Oxooctadecanoic acid)

SMILES for HMDB0034074 (5-Oxooctadecanoic acid)

INCHI for HMDB0034074 (5-Oxooctadecanoic acid)

Structure for HMDB0034074 (5-Oxooctadecanoic acid)

3D Structure for HMDB0034074 (5-Oxooctadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra