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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:52 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040901

Secondary Accession Numbers

HMDB40901

Metabolite Identification

Common Name

13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid

Description

13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid.

Structure

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

HMDB0040901
     RDKit          3D
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.8609    0.6870    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.1480    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    1.9585    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759    1.1741   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -0.0582   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    0.2220   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.8554    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0778   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -1.0596   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.2435   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -3.3343   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178   -2.1341    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -1.1334   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -0.8564   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.3144    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -0.0157    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    1.0383    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.9640   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    2.0465   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.8363   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.8494    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7696    2.8168   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -3.3955   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -3.8864    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541    1.3162    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -0.3566    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    0.8103    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    0.3062    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    1.8306    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    2.3740    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    2.8854   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    0.9845   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    1.8450   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.7422   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -0.6188   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.8212   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    0.2326    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.9872   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -0.0909   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -1.8231    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.1773   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -1.4687   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.8930   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.3249   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    0.6819    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.9193    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    0.2108    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -1.0175    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    1.1313    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    2.0732    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    1.2698   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0060   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175    3.0494   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5884    2.0690   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7862    3.6298    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -3.9631    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -3.2648    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -4.9549    1.1987 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END


  Mrv0541 05061312142D          

 24 23  0  0  0  0            999 V2000
   -5.6052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040901

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+

> <INCHI_KEY>
VFSWPXFUIZSPGW-CCEZHUSRSA-N

> <FORMULA>
C19H34O5

> <MOLECULAR_WEIGHT>
342.4703

> <EXACT_MASS>
342.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81635885091538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.505575387999999

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.851285982366502

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745184178927

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8638475113256012

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
95.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040901
     RDKit          3D
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.8609    0.6870    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.1480    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    1.9585    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759    1.1741   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -0.0582   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    0.2220   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.8554    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0778   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -1.0596   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.2435   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -3.3343   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178   -2.1341    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -1.1334   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -0.8564   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.3144    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -0.0157    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    1.0383    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.9640   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    2.0465   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.8363   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.8494    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7696    2.8168   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -3.3955   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -3.8864    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541    1.3162    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -0.3566    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    0.8103    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    0.3062    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    1.8306    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    2.3740    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    2.8854   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    0.9845   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    1.8450   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.7422   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -0.6188   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.8212   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    0.2326    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.9872   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -0.0909   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -1.8231    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.1773   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -1.4687   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.8930   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.3249   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    0.6819    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.9193    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    0.2108    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -1.0175    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    1.1313    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    2.0732    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    1.2698   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0060   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175    3.0494   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5884    2.0690   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7862    3.6298    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -3.9631    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -3.2648    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -4.9549    1.1987 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  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     -10.463   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.129   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.796   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.462   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.128   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.461   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.795   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.795  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.543   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.209  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   24                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   16                                                       
CONECT   12    9   18                                                       
CONECT   13   10   19                                                       
CONECT   14   15   16                                                       
CONECT   15   14   17                                                       
CONECT   16   11   14   20                                                  
CONECT   17   15   18   21                                                  
CONECT   18   12   17   24                                                  
CONECT   19   13   22   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24    2   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0040901
HETATM    1  C1  UNL     1       7.861   0.687   1.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.458   1.148   1.277  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.902   1.959   0.115  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.876   1.174  -1.149  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.051  -0.058  -1.076  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.624   0.222  -0.803  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.327   0.855   0.371  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.858  -1.078  -0.855  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.616  -1.060  -0.412  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.770  -2.243  -0.407  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.192  -3.334  -0.826  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.618  -2.134   0.109  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.307  -1.133  -0.759  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.750  -0.856  -0.404  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.951  -0.314   0.939  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.308  -0.016   1.416  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.162   1.038   0.874  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.484   0.964  -0.574  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.497   2.047  -0.967  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.779   1.836  -0.281  1.00  0.00           C  
HETATM   21  O3  UNL     1      -8.062   0.849   0.426  1.00  0.00           O  
HETATM   22  O4  UNL     1      -8.770   2.817  -0.427  1.00  0.00           O  
HETATM   23  O5  UNL     1      -1.216  -3.396  -0.002  1.00  0.00           O  
HETATM   24  C19 UNL     1      -1.468  -3.886   1.272  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.554   1.316   1.669  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.957  -0.357   1.427  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.162   0.810   0.004  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.759   0.306   1.448  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.369   1.831   2.166  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.942   2.374   0.423  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.560   2.885  -0.024  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.897   0.985  -1.559  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.371   1.845  -1.914  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.409  -0.742  -0.255  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.160  -0.619  -2.057  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.139   0.821  -1.642  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.961   0.233   1.059  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.300  -1.987  -1.236  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.246  -0.091  -0.040  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.503  -1.823   1.170  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.732  -0.177  -0.680  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.205  -1.469  -1.810  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.229  -1.893  -0.415  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.213  -0.325  -1.211  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.366   0.682   1.009  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.454  -0.919   1.751  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.237   0.211   2.554  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.881  -1.018   1.442  1.00  0.00           H  
HETATM   49  H25 UNL     1      -6.139   1.131   1.457  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.684   2.073   1.051  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.547   1.270  -1.176  1.00  0.00           H  
HETATM   52  H28 UNL     1      -5.779  -0.006  -0.970  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.117   3.049  -0.648  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.588   2.069  -2.082  1.00  0.00           H  
HETATM   55  H31 UNL     1      -8.786   3.630   0.197  1.00  0.00           H  
HETATM   56  H32 UNL     1      -0.510  -3.963   1.832  1.00  0.00           H  
HETATM   57  H33 UNL     1      -2.153  -3.265   1.842  1.00  0.00           H  
HETATM   58  H34 UNL     1      -1.830  -4.955   1.199  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   11   12
CONECT   12   13   23   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   21   22
CONECT   22   55
CONECT   23   24
CONECT   24   56   57   58
END

HMDB0040901
     RDKit          3D
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.8609    0.6870    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    1.1480    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    1.9585    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759    1.1741   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -0.0582   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    0.2220   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.8554    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0778   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -1.0596   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.2435   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -3.3343   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178   -2.1341    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -1.1334   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -0.8564   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.3144    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -0.0157    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    1.0383    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.9640   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    2.0465   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.8363   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.8494    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7696    2.8168   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -3.3955   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -3.8864    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541    1.3162    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -0.3566    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    0.8103    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    0.3062    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    1.8306    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    2.3740    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    2.8854   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    0.9845   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    1.8450   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.7422   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -0.6188   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.8212   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    0.2326    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.9872   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -0.0909   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -1.8231    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.1773   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -1.4687   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.8930   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.3249   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    0.6819    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.9193    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    0.2108    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -1.0175    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    1.1313    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    2.0732    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    1.2698   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0060   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175    3.0494   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5884    2.0690   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7862    3.6298    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -3.9631    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -3.2648    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -4.9549    1.1987 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoate	Generator
13-hmo-18C acid	HMDB
13-Hydroxy-9-methoxy-10-oxooctadec-11-enoate	Generator
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid	MeSH

Chemical Formula

C₁₉H₃₄O₅

Average Molecular Weight

342.4703

Monoisotopic Molecular Weight

342.240624198

IUPAC Name

(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

Traditional Name

(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

CAS Registry Number

150147-08-3

SMILES

CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC

InChI Identifier

InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+

InChI Key

VFSWPXFUIZSPGW-CCEZHUSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroxy fatty acid
Keto fatty acid
Fatty acid
Monosaccharide
Unsaturated fatty acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040901)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040901)

Source

Endogenous

Endogenous (HMDB: HMDB0040901)

Plant

Poaceae (HMDB: HMDB0040901)

Animal

Animal (HMDB: HMDB0040901)

Exogenous

Food

Food (HMDB: HMDB0040901)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0040901)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040901)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040901)

Lipid metabolism pathway (HMDB: HMDB0040901)

Biochemical process

Lipid transport (HMDB: HMDB0040901)

Role

Biological role

Energy source (HMDB: HMDB0040901)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040901)

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	17.73 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.82	ALOGPS
logP	4.51	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	95.78 m³·mol⁻¹	ChemAxon
Polarizability	40.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	199.009	30932474
DeepCCS	[M-H]-	196.651	30932474
DeepCCS	[M-2H]-	229.539	30932474
DeepCCS	[M+Na]+	205.103	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	191.8	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid	CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC	4259.4	Standard polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid	CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC	2384.3	Standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid	CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC	2547.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,1TMS,isomer #1	CCCCCC(/C=C/C(=O)C(CCCCCCCC(=O)O)OC)O[Si](C)(C)C	2639.8	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,1TMS,isomer #2	CCCCCC(O)/C=C/C(=O)C(CCCCCCCC(=O)O[Si](C)(C)C)OC	2614.6	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,1TMS,isomer #3	CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(CCCCCCCC(=O)O)OC	2714.1	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,2TMS,isomer #1	CCCCCC(/C=C/C(=O)C(CCCCCCCC(=O)O[Si](C)(C)C)OC)O[Si](C)(C)C	2650.1	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,2TMS,isomer #2	CCCCCC(/C=C/C(O[Si](C)(C)C)=C(CCCCCCCC(=O)O)OC)O[Si](C)(C)C	2748.6	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,2TMS,isomer #3	CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(CCCCCCCC(=O)O[Si](C)(C)C)OC	2726.2	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,3TMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C)=C(CCCCCCCC(=O)O[Si](C)(C)C)OC)O[Si](C)(C)C	2744.6	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,3TMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C)=C(CCCCCCCC(=O)O[Si](C)(C)C)OC)O[Si](C)(C)C	2567.4	Standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,1TBDMS,isomer #1	CCCCCC(/C=C/C(=O)C(CCCCCCCC(=O)O)OC)O[Si](C)(C)C(C)(C)C	2897.8	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,1TBDMS,isomer #2	CCCCCC(O)/C=C/C(=O)C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)OC	2877.9	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,1TBDMS,isomer #3	CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(CCCCCCCC(=O)O)OC	2970.5	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,2TBDMS,isomer #1	CCCCCC(/C=C/C(=O)C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C	3144.8	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,2TBDMS,isomer #2	CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(CCCCCCCC(=O)O)OC)O[Si](C)(C)C(C)(C)C	3243.6	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,2TBDMS,isomer #3	CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)OC	3230.0	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,3TBDMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C	3474.2	Semi standard non polar	33892256
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid,3TBDMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C	3026.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-9452000000-d4243859cafcd43520db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05i0-8392200000-f412897099e73b0dc8f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic 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 - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 10V, Positive-QTOF	splash10-004i-0019000000-119c84f5ee638f1b2c9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 20V, Positive-QTOF	splash10-056r-6945000000-9269cc7aad847a75c941	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 40V, Positive-QTOF	splash10-05mo-9420000000-9216bf675bcd9bf0da60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 10V, Negative-QTOF	splash10-0006-0119000000-ad23e20d5cd1e8f4c8bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 20V, Negative-QTOF	splash10-05i3-1945000000-75e2162f87d8dc07e134	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 40V, Negative-QTOF	splash10-0a4i-5910000000-95f7a691c2c8c3e0fde6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 10V, Negative-QTOF	splash10-0006-0209000000-69f30461483cd608aed2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 20V, Negative-QTOF	splash10-0006-1449000000-c3ca318cdb20e8d61ce3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 40V, Negative-QTOF	splash10-0a4i-6920000000-71d991548386637a0d2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 10V, Positive-QTOF	splash10-004l-0349000000-c624b4723d868f018ea2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 20V, Positive-QTOF	splash10-002r-8935000000-a65fdc8ff584d699244a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 40V, Positive-QTOF	splash10-0api-9400000000-ae791fdd1d0c1e13e1a6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020737

KNApSAcK ID

Not Available

Chemspider ID

4897173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6366720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887551

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 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid (HMDB0040901)

MOL for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

3D MOL for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

3D SDF for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

3D-SDF for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

PDB for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

3D PDB for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

SMILES for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

INCHI for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

Structure for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

3D Structure for HMDB0040901 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra