Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-15 12:12:16 UTC

Update Date

2022-03-07 02:51:03 UTC

HMDB ID

HMDB0010736

Secondary Accession Numbers

HMDB10736

Metabolite Identification

Common Name

3-Oxooctadecanoic acid

Description

3-Oxooctadecanoic acid, also known as 3-keto stearic acid or 3-oxostearate, 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 3-Oxooctadecanoic acid.

Structure

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

HMDB0010736
     RDKit          3D
3-Oxooctadecanoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
   -8.0256    0.5061    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133   -0.6448   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618   -0.8952   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    0.3359   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.1856   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -0.1089   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.2293   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -0.5293    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.6299   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.9352    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.1464    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.0485    2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.1090    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.1309    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    1.0260    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -0.0613   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -0.7777   -0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967   -0.3451   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567    0.3071   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -0.1661   -3.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115    1.4468   -2.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446    1.4869    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3056    0.5173    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356    0.3735    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2269   -1.5614    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4094   -0.4836   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.7825   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -1.0872    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    1.1708   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    0.5332   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.1409   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.5999   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.0520    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.7518    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    0.6418   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -1.1169   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -1.4969    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.2488    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    0.3359   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.3811   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -1.9165    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.9616   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.1302    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    0.1577    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.0052    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.8068    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.1752    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -1.0018    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    2.0317    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    1.3011    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    0.8221    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    2.0084    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4499   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    0.0880   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    1.9202   -1.5666 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  1  0
 15 16  1  0
 16 17  2  0
 16 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
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
M  END


  Mrv0541 02241201182D          

 21 20  0  0  0  0            999 V2000
   13.0677   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7820   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4965   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2109   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9252   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6397   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3541   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0685   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7830   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4973   -6.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7830   -5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6388   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9245   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3541   -5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7812   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -6.5724    0.0000 C   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  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010736

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(O)=O

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

> <INCHI_KEY>
YQGGUZWHNVQJMF-UHFFFAOYSA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.4608

> <EXACT_MASS>
298.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.165332661644584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxooctadecanoic acid

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.478436746333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
86.97879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxooctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010736
     RDKit          3D
3-Oxooctadecanoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
   -8.0256    0.5061    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133   -0.6448   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618   -0.8952   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    0.3359   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.1856   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -0.1089   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.2293   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -0.5293    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.6299   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.9352    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.1464    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.0485    2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.1090    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.1309    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    1.0260    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -0.0613   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -0.7777   -0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967   -0.3451   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567    0.3071   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -0.1661   -3.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115    1.4468   -2.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446    1.4869    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3056    0.5173    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356    0.3735    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2269   -1.5614    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4094   -0.4836   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.7825   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -1.0872    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    1.1708   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    0.5332   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.1409   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.5999   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.0520    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.7518    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    0.6418   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -1.1169   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -1.4969    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.2488    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    0.3359   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.3811   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -1.9165    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.9616   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.1302    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    0.1577    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.0052    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.8068    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.1752    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -1.0018    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    2.0317    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    1.3011    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    0.8221    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    2.0084    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4499   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    0.0880   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    1.9202   -1.5666 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  1  0
 15 16  1  0
 16 17  2  0
 16 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
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
M  END

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  C   UNK     0      24.393 -11.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.726 -12.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.060 -11.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.394 -12.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.727 -11.498   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.061 -12.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.394 -11.498   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.728 -12.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.062 -11.498   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      36.395 -12.268   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      35.062  -9.959   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.059 -12.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.726 -11.498   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.392 -12.268   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      32.394  -9.959   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.059 -11.498   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.725 -12.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.392 -11.498   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.058 -12.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.725 -11.498   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.391 -12.268   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15    7                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0010736
HETATM    1  C1  UNL     1      -8.026   0.506   0.586  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.813  -0.645  -0.365  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.362  -0.895  -0.668  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.764   0.336  -1.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.315   0.186  -1.635  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.433  -0.109  -0.463  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.008  -0.229  -0.999  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.029  -0.529   0.122  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.337  -0.630  -0.509  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.441  -0.935   0.472  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.512   0.146   1.494  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.585  -0.048   2.518  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.984  -0.109   1.945  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.363   1.131   1.215  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.759   1.026   0.684  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.915  -0.061  -0.287  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.035  -0.778  -0.698  1.00  0.00           O  
HETATM   18  C17 UNL     1       7.297  -0.345  -0.853  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.357   0.307  -2.173  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.727  -0.166  -3.141  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.112   1.447  -2.344  1.00  0.00           O  
HETATM   22  H1  UNL     1      -8.045   1.487   0.072  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.306   0.517   1.412  1.00  0.00           H  
HETATM   24  H3  UNL     1      -9.036   0.373   1.030  1.00  0.00           H  
HETATM   25  H4  UNL     1      -8.227  -1.561   0.130  1.00  0.00           H  
HETATM   26  H5  UNL     1      -8.409  -0.484  -1.280  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.321  -1.783  -1.334  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.842  -1.087   0.304  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.904   1.171  -0.581  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.309   0.533  -2.241  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.970   1.141  -2.081  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.158  -0.600  -2.402  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.648  -1.052   0.051  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.472   0.752   0.249  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.716   0.642  -1.601  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.007  -1.117  -1.665  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.286  -1.497   0.555  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.078   0.249   0.887  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.629   0.336  -1.006  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.350  -1.381  -1.323  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.278  -1.917   0.973  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.380  -0.962  -0.095  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.599   1.130   0.988  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.546   0.158   2.063  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.405  -1.005   3.049  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.543   0.807   3.223  1.00  0.00           H  
HETATM   47  H26 UNL     1       4.658  -0.175   2.844  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.155  -1.002   1.360  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.309   2.032   1.870  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.659   1.301   0.369  1.00  0.00           H  
HETATM   51  H30 UNL     1       6.429   0.822   1.553  1.00  0.00           H  
HETATM   52  H31 UNL     1       6.087   2.008   0.253  1.00  0.00           H  
HETATM   53  H32 UNL     1       7.415  -1.450  -0.926  1.00  0.00           H  
HETATM   54  H33 UNL     1       8.051   0.088  -0.191  1.00  0.00           H  
HETATM   55  H34 UNL     1       8.566   1.920  -1.567  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   49   50
CONECT   15   16   51   52
CONECT   16   17   17   18
CONECT   18   19   53   54
CONECT   19   20   20   21
CONECT   21   55
END

HMDB0010736
     RDKit          3D
3-Oxooctadecanoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
   -8.0256    0.5061    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133   -0.6448   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618   -0.8952   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    0.3359   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.1856   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -0.1089   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.2293   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -0.5293    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.6299   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.9352    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.1464    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.0485    2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.1090    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.1309    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    1.0260    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -0.0613   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -0.7777   -0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967   -0.3451   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567    0.3071   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -0.1661   -3.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115    1.4468   -2.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446    1.4869    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3056    0.5173    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356    0.3735    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2269   -1.5614    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4094   -0.4836   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.7825   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -1.0872    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    1.1708   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    0.5332   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.1409   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.5999   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.0520    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.7518    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    0.6418   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -1.1169   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -1.4969    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.2488    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    0.3359   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.3811   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -1.9165    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.9616   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.1302    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    0.1577    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.0052    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.8068    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.1752    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -1.0018    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    2.0317    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    1.3011    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    0.8221    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    2.0084    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4499   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    0.0880   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    1.9202   -1.5666 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  1  0
 15 16  1  0
 16 17  2  0
 16 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
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 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
3-Keto stearic acid	ChEBI
3-Ketostearic acid	ChEBI
3-Oxostearic acid	ChEBI
3-Keto stearate	Generator
3-Ketostearate	Generator
3-Oxostearate	Generator
3-Oxooctadecanoate	Generator
3-oxo-Octadecanoate	HMDB
3-oxo-Octadecanoic acid	HMDB

Chemical Formula

C₁₈H₃₄O₃

Average Molecular Weight

298.4608

Monoisotopic Molecular Weight

298.250794954

IUPAC Name

3-oxooctadecanoic acid

Traditional Name

3-oxooctadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)CC(O)=O

InChI Identifier

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

InChI Key

YQGGUZWHNVQJMF-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
Beta-keto acid
Keto fatty acid
Beta-hydroxy ketone
Keto acid
1,3-dicarbonyl compound
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-oxo monocarboxylic acid (CHEBI:50576 )
oxo fatty acid (CHEBI:50576 )
Other Octadecanoids (LMFA02000240 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0010736)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010736)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010736)

Source

Endogenous

Endogenous (HMDB: HMDB0010736)

Animal

Animal (HMDB: HMDB0010736)

Exogenous

Food

Food (HMDB: HMDB0010736)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0010736)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0010736)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0010736)

Lipid metabolism pathway (HMDB: HMDB0010736)

Cellular process

Cell signaling (HMDB: HMDB0010736)

Biochemical process

Lipid transport (HMDB: HMDB0010736)

Role

Biological role

Energy source (HMDB: HMDB0010736)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010736)

Physical Properties

State

Solid

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	0.00032 g/L	ALOGPS
logP	6.51	ALOGPS
logP	6.48	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-7.5	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	86.98 m³·mol⁻¹	ChemAxon
Polarizability	38.17 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]+	178.938	31661259
DarkChem	[M-H]-	179.177	31661259
DeepCCS	[M+H]+	178.826	30932474
DeepCCS	[M-H]-	174.806	30932474
DeepCCS	[M-2H]-	211.826	30932474
DeepCCS	[M+Na]+	187.789	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	183.3	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.	11.36 minutes	32390414
Predicted by Siyang on May 30, 2022	22.7064 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3045.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	609.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	317.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	970.6 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	942.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2113.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	605.4 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	1864.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	737.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	494.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	682.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	514.1 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxooctadecanoic acid	CCCCCCCCCCCCCCCC(=O)CC(O)=O	3458.2	Standard polar	33892256
3-Oxooctadecanoic acid	CCCCCCCCCCCCCCCC(=O)CC(O)=O	2194.2	Standard non polar	33892256
3-Oxooctadecanoic acid	CCCCCCCCCCCCCCCC(=O)CC(O)=O	2289.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxooctadecanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(=O)O[Si](C)(C)C	2344.1	Semi standard non polar	33892256
3-Oxooctadecanoic acid,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=CC(=O)O)O[Si](C)(C)C	2467.5	Semi standard non polar	33892256
3-Oxooctadecanoic acid,1TMS,isomer #3	CCCCCCCCCCCCCCC=C(CC(=O)O)O[Si](C)(C)C	2432.2	Semi standard non polar	33892256
3-Oxooctadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2502.8	Semi standard non polar	33892256
3-Oxooctadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2473.5	Standard non polar	33892256
3-Oxooctadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2424.0	Standard polar	33892256
3-Oxooctadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2486.4	Semi standard non polar	33892256
3-Oxooctadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2478.4	Standard non polar	33892256
3-Oxooctadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2447.1	Standard polar	33892256
3-Oxooctadecanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C	2606.3	Semi standard non polar	33892256
3-Oxooctadecanoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C	2736.0	Semi standard non polar	33892256
3-Oxooctadecanoic acid,1TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C	2697.5	Semi standard non polar	33892256
3-Oxooctadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3003.3	Semi standard non polar	33892256
3-Oxooctadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2795.6	Standard non polar	33892256
3-Oxooctadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2688.2	Standard polar	33892256
3-Oxooctadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2974.8	Semi standard non polar	33892256
3-Oxooctadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2808.3	Standard non polar	33892256
3-Oxooctadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2697.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxooctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9320000000-30fcc98325e883ff2c4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxooctadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05bu-9342000000-53590d2028af73ba1258	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-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 - 3-Oxooctadecanoic acid 10V, Positive-QTOF	splash10-001i-0090000000-c92ccd9bdaf0a5bbbcf5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 20V, Positive-QTOF	splash10-0gws-3390000000-25693f5be5bdc81ecaeb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 40V, Positive-QTOF	splash10-052f-9820000000-312ec0684339106f4044	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 10V, Negative-QTOF	splash10-0f6t-0090000000-0c6a4bd1ce89cda17091	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 20V, Negative-QTOF	splash10-0udi-3090000000-68e6a48b5ef351653b9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9130000000-7c3d01c9780453c7a5e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 10V, Positive-QTOF	splash10-0002-1190000000-9114a2551462571a28d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 20V, Positive-QTOF	splash10-06yk-9650000000-1f742a135322377282bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-00a33a2daeb063c524ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 10V, Negative-QTOF	splash10-052b-6090000000-d934eedb1c472831598b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 20V, Negative-QTOF	splash10-0a4i-9010000000-9ee6fb8946a2ae38da66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxooctadecanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-beb142053d5c58d027dd	2021-09-22	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

FDB027883

KNApSAcK ID

Not Available

Chemspider ID

4446132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283005

PDB ID

Not Available

ChEBI ID

50576

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Oxooctadecanoic acid (HMDB0010736)

MOL for HMDB0010736 (3-Oxooctadecanoic acid)

3D MOL for HMDB0010736 (3-Oxooctadecanoic acid)

3D SDF for HMDB0010736 (3-Oxooctadecanoic acid)

3D-SDF for HMDB0010736 (3-Oxooctadecanoic acid)

PDB for HMDB0010736 (3-Oxooctadecanoic acid)

3D PDB for HMDB0010736 (3-Oxooctadecanoic acid)

SMILES for HMDB0010736 (3-Oxooctadecanoic acid)

INCHI for HMDB0010736 (3-Oxooctadecanoic acid)

Structure for HMDB0010736 (3-Oxooctadecanoic acid)

3D Structure for HMDB0010736 (3-Oxooctadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra