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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:05:22 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037831

Secondary Accession Numbers

HMDB37831

Metabolite Identification

Common Name

xi-8-Hydroxyhexadecanedioic acid

Description

xi-8-Hydroxyhexadecanedioic acid, also known as 9-hydroxy-hexadecan-1,16-dioate, 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 small amount of articles have been published on xi-8-Hydroxyhexadecanedioic acid.

Structure

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

HMDB0037831
     RDKit          3D
xi-8-Hydroxyhexadecanedioic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.5819   -1.5521    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425   -0.3507    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960    0.5075    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    0.0941   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297    0.2858    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.7598    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.2421   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    0.2111   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.3726   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    0.8507   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.0501   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.2004   -2.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.4285   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -1.4554    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.9431    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.9618    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -0.4455    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384    0.9497    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459    1.3280    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8517    0.4931    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719    2.5893   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    1.5097    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -0.7260   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.9901   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -0.6818    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.9850    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.9507    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.7280   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.3425   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.2286   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.6106   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.1275   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.6002    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.1127    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    1.8743   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.9779    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.4041   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.1014   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.8465   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -2.0854   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -2.5029    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.9147    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.1171   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.5976   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.4091    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.0464    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991   -1.1083    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -0.6011    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.0541   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    1.6891    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1282    3.0708   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11 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  2  0
 19 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

  Mrv0541 05061310022D          

 21 20  0  0  0  0            999 V2000
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    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
    2.2539    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
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    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
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    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
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    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
    5.1118   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037831

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCCCCCC(O)=O)CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
GZQVGXLMHGPBET-UHFFFAOYSA-N

> <FORMULA>
C16H30O5

> <MOLECULAR_WEIGHT>
302.4064

> <EXACT_MASS>
302.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15328548807369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxyhexadecanedioic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.5496224856666667

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.965001233390802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.358037643845631

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748240479691386

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
80.41849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxyhexadecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037831
     RDKit          3D
xi-8-Hydroxyhexadecanedioic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.5819   -1.5521    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425   -0.3507    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960    0.5075    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    0.0941   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297    0.2858    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.7598    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.2421   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    0.2111   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.3726   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    0.8507   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.0501   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.2004   -2.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.4285   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -1.4554    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.9431    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.9618    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -0.4455    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384    0.9497    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459    1.3280    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8517    0.4931    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719    2.5893   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    1.5097    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -0.7260   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.9901   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -0.6818    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.9850    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.9507    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.7280   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.3425   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.2286   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.6106   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.1275   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.6002    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.1127    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    1.8743   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.9779    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.4041   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.1014   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.8465   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -2.0854   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -2.5029    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.9147    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.1171   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.5976   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.4091    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.0464    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991   -1.1083    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -0.6011    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.0541   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    1.6891    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1282    3.0708   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11 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  2  0
 19 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  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      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.542  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.545   0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.212  -1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.127   0.000   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
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    4   11                                                       
CONECT    8    3   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15                                                       
CONECT   13    9   16                                                       
CONECT   14   10   11   17                                                  
CONECT   15   12   18   19                                                  
CONECT   16   13   20   21                                                  
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0037831
HETATM    1  O1  UNL     1       7.582  -1.552   0.920  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.542  -0.351   0.556  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.596   0.507   0.748  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.262   0.094  -0.106  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.230   0.286   0.970  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.923   0.760   0.383  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.394  -0.242  -0.585  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.065   0.211  -1.200  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.072   0.373  -0.105  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.246   0.851  -0.573  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.921  -0.050  -1.546  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.181  -0.200  -2.707  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.077  -1.428  -0.932  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.878  -1.455   0.322  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.281  -0.943   0.079  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.122  -0.962   1.314  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.497  -0.446   0.984  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.538   0.950   0.460  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.946   1.328   0.188  1.00  0.00           C  
HETATM   20  O4  UNL     1      -7.852   0.493   0.416  1.00  0.00           O  
HETATM   21  O5  UNL     1      -7.272   2.589  -0.312  1.00  0.00           O  
HETATM   22  H1  UNL     1       8.505   1.510   0.816  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.945  -0.726  -0.805  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.414   0.990  -0.725  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.075  -0.682   1.526  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.602   0.985   1.763  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.264   0.951   1.263  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.059   1.728  -0.148  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.129  -0.343  -1.417  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.263  -1.229  -0.132  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.750  -0.611  -1.892  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.234   1.128  -1.787  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.015  -0.600   0.448  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.416   1.113   0.671  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.189   1.874  -1.035  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.975   0.978   0.290  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.915   0.404  -1.771  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.275  -1.101  -3.113  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.072  -1.846  -0.756  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.609  -2.085  -1.676  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.985  -2.503   0.667  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.381  -0.915   1.162  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.185   0.117  -0.233  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.755  -1.598  -0.678  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.671  -0.409   2.159  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.265  -2.046   1.590  1.00  0.00           H  
HETATM   47  H26 UNL     1      -5.899  -1.108   0.161  1.00  0.00           H  
HETATM   48  H27 UNL     1      -6.208  -0.601   1.824  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.946   1.054  -0.488  1.00  0.00           H  
HETATM   50  H29 UNL     1      -5.067   1.689   1.164  1.00  0.00           H  
HETATM   51  H30 UNL     1      -8.128   3.071  -0.080  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   20   21
CONECT   21   51
END

HMDB0037831
     RDKit          3D
xi-8-Hydroxyhexadecanedioic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.5819   -1.5521    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425   -0.3507    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960    0.5075    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    0.0941   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297    0.2858    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.7598    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.2421   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    0.2111   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.3726   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    0.8507   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.0501   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.2004   -2.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.4285   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -1.4554    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.9431    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.9618    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -0.4455    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384    0.9497    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459    1.3280    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8517    0.4931    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719    2.5893   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    1.5097    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -0.7260   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.9901   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -0.6818    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.9850    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.9507    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.7280   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.3425   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.2286   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.6106   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.1275   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.6002    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.1127    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    1.8743   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.9779    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.4041   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.1014   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.8465   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -2.0854   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -2.5029    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.9147    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.1171   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.5976   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.4091    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.0464    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991   -1.1083    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -0.6011    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.0541   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    1.6891    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1282    3.0708   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11 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  2  0
 19 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
XI-8-hydroxyhexadecanedioate	Generator
9-Hydroxy-hexadecan-1,16-dioate	HMDB

Chemical Formula

C₁₆H₃₀O₅

Average Molecular Weight

302.4064

Monoisotopic Molecular Weight

302.20932407

IUPAC Name

8-hydroxyhexadecanedioic acid

Traditional Name

8-hydroxyhexadecanedioic acid

CAS Registry Number

Not Available

SMILES

OC(CCCCCCCC(O)=O)CCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)

InChI Key

GZQVGXLMHGPBET-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
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Dicarboxylic acids (LMFA01170057 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0037831)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037831)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037831)

Source

Endogenous

Endogenous (HMDB: HMDB0037831)

Plant

Plant (HMDB: HMDB0037831)

Animal

Animal (HMDB: HMDB0037831)

Exogenous

Food

Food (HMDB: HMDB0037831)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0037831)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037831)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037831)

Lipid metabolism pathway (HMDB: HMDB0037831)

Biochemical process

Lipid transport (HMDB: HMDB0037831)

Role

Biological role

Energy source (HMDB: HMDB0037831)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037831)

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	0.13 g/L	ALOGPS
logP	2.59	ALOGPS
logP	3.55	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	80.42 m³·mol⁻¹	ChemAxon
Polarizability	36.15 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
DarkChem	[M+H]+	177.269	31661259
DarkChem	[M-H]-	173.751	31661259
DeepCCS	[M+H]+	176.193	30932474
DeepCCS	[M-H]-	172.178	30932474
DeepCCS	[M-2H]-	209.298	30932474
DeepCCS	[M+Na]+	185.142	30932474
AllCCS	[M+H]+	177.0	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.4	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	177.7	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-8-Hydroxyhexadecanedioic acid	OC(CCCCCCCC(O)=O)CCCCCCC(O)=O	3835.1	Standard polar	33892256
xi-8-Hydroxyhexadecanedioic acid	OC(CCCCCCCC(O)=O)CCCCCCC(O)=O	2231.3	Standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid	OC(CCCCCCCC(O)=O)CCCCCCC(O)=O	2536.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-8-Hydroxyhexadecanedioic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCCCCCCC(=O)O)CCCCCCC(=O)O	2581.8	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCCCC(O)CCCCCCC(=O)O	2591.7	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCCC(O)CCCCCCCC(=O)O	2590.9	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCC(CCCCCCC(=O)O)O[Si](C)(C)C	2603.6	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCCC(CCCCCCCC(=O)O)O[Si](C)(C)C	2604.0	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCCCC(O)CCCCCCC(=O)O[Si](C)(C)C	2629.6	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCC(CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2659.2	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCCCC(=O)O)CCCCCCC(=O)O	2851.9	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC(O)CCCCCCC(=O)O	2833.9	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC(O)CCCCCCCC(=O)O	2832.8	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC(CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3142.3	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3143.0	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC(O)CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3129.6	Semi standard non polar	33892256
xi-8-Hydroxyhexadecanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3387.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - xi-8-Hydroxyhexadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-1790000000-b89b00078d51a13395cc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-8-Hydroxyhexadecanedioic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0fb9-5309320000-514840ec8246b1a5260c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-8-Hydroxyhexadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-8-Hydroxyhexadecanedioic 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 - xi-8-Hydroxyhexadecanedioic acid 10V, Positive-QTOF	splash10-00kr-0091000000-f5a286539843964cb9d0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 20V, Positive-QTOF	splash10-000i-0290000000-137d01ff4393e607cab8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 40V, Positive-QTOF	splash10-000t-7960000000-3be1c224b6d2a682531d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 10V, Negative-QTOF	splash10-0udi-0069000000-cb2627432cee11e6a205	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 20V, Negative-QTOF	splash10-0pc9-1193000000-456fb4bd3466fd20302f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 40V, Negative-QTOF	splash10-0a4i-9440000000-c6f2009a600c77a7051f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 10V, Positive-QTOF	splash10-000i-0191000000-3d6b4f2dc26b2adbf0c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 20V, Positive-QTOF	splash10-00kr-0490000000-5dde8f6f333560416ac2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 40V, Positive-QTOF	splash10-0a4i-9620000000-7d4fdc452f9dd031a6dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 10V, Negative-QTOF	splash10-0ue9-0089000000-854ac4fd55ba0fa6a174	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 20V, Negative-QTOF	splash10-0kar-1092000000-e3b10fc48849d93bf599	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-8-Hydroxyhexadecanedioic acid 40V, Negative-QTOF	splash10-0536-5790000000-17f4343d71ae7e248c61	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

FDB016980

KNApSAcK ID

Not Available

Chemspider ID

17220725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061042

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 xi-8-Hydroxyhexadecanedioic acid (HMDB0037831)

MOL for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

3D MOL for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

3D SDF for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

3D-SDF for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

PDB for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

3D PDB for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

SMILES for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

INCHI for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

Structure for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

3D Structure for HMDB0037831 (xi-8-Hydroxyhexadecanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra