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

2012-09-11 23:03:31 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037798

Secondary Accession Numbers

HMDB37798

Metabolite Identification

Common Name

(S)-10,16-Dihydroxyhexadecanoic acid

Description

(S)-10,16-Dihydroxyhexadecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on (S)-10,16-Dihydroxyhexadecanoic acid.

Structure

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

HMDB0037798
     RDKit          3D
(S)-10,16-Dihydroxyhexadecanoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8167    2.8282    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    2.3506    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    2.8795    1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    1.2316    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.8537    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439   -0.2835   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -0.5944   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.9904    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.3340    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.1602   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -0.3891   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -1.4655   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -2.7488   -0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.3820   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -1.3889   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.2662   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -0.4528    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    0.6581    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    1.9692    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    3.0325    1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    2.3076    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    0.3209    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    1.4681   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    0.6061    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    1.7312   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -1.2196   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -0.0217   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    0.3101   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.3778   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.8230    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -0.1444    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -1.6519    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -2.2039   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.6722    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.2052   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.5594   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.6826    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.2626   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.9436   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -2.1751   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.4268   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057   -1.4853   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -2.3561   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    0.6852   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -0.1385    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255   -0.4997   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.4032    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    0.4540    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.6770    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    2.2311    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788    1.8659    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    3.3743    2.1001 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
 12 13  1  0
 12 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
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
M  END


  Mrv0541 02241215292D          

 20 19  0  0  0  0            999 V2000
   -1.1134   -1.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037798

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCC(O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)

> <INCHI_KEY>
VJZBXAQGWLMYMS-UHFFFAOYSA-N

> <FORMULA>
C16H32O4

> <MOLECULAR_WEIGHT>
288.4229

> <EXACT_MASS>
288.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.851332557110254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,16-dihydroxyhexadecanoic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.433185634

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843942820561402

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019962200907

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1986655162786937

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
80.68179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,16-dihydroxy-palmitic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037798
     RDKit          3D
(S)-10,16-Dihydroxyhexadecanoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8167    2.8282    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    2.3506    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    2.8795    1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    1.2316    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.8537    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439   -0.2835   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -0.5944   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.9904    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.3340    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.1602   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -0.3891   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -1.4655   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -2.7488   -0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.3820   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -1.3889   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.2662   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -0.4528    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    0.6581    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    1.9692    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    3.0325    1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    2.3076    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    0.3209    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    1.4681   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    0.6061    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    1.7312   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -1.2196   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -0.0217   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    0.3101   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.3778   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.8230    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -0.1444    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -1.6519    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -2.2039   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.6722    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.2052   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.5594   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.6826    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.2626   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.9436   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -2.1751   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.4268   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057   -1.4853   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -2.3561   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    0.6852   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -0.1385    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255   -0.4997   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.4032    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    0.4540    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.6770    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    2.2311    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788    1.8659    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    3.3743    2.1001 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
 12 13  1  0
 12 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
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  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  O   UNK     0      -2.078  -3.541   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.078  -2.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.692  -1.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.692  -2.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.924  -1.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.310  -2.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.696  -1.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.696   0.307   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.310   1.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.310   2.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.078   3.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.692   2.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.692   1.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.692   0.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.078   1.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.310   0.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.850   1.077   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.850   2.617   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.082   1.077   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.082   0.307   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19    8                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0037798
HETATM    1  O1  UNL     1       7.817   2.828   1.524  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.700   2.351   1.245  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.574   2.879   1.829  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.592   1.232   0.297  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.127   0.854   0.144  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.944  -0.284  -0.811  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.454  -0.594  -0.926  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.839  -0.990   0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.380  -1.334   0.231  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.633  -0.160  -0.273  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.875  -0.389  -0.423  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.244  -1.466  -1.351  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.814  -2.749  -0.999  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.604  -1.382  -1.922  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.807  -1.389  -1.098  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.053  -0.266  -0.160  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.383  -0.453   0.583  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.652   0.658   1.552  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.718   1.969   0.814  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.986   3.033   1.686  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.088   2.308   2.514  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.129   0.321   0.640  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.005   1.468  -0.705  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.770   0.606   1.169  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.588   1.731  -0.269  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.409  -1.220  -0.419  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.370  -0.022  -1.786  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.923   0.310  -1.341  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.318  -1.378  -1.688  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.422  -1.823   0.832  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.936  -0.144   1.128  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.971  -1.652   1.215  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.340  -2.204  -0.495  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.749   0.672   0.449  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.992   0.205  -1.257  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.328   0.559  -0.699  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.225  -0.683   0.610  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.517  -1.263  -2.275  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.927  -2.944  -0.045  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.699  -2.175  -2.743  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.671  -0.427  -2.577  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.706  -1.485  -1.801  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.861  -2.356  -0.522  1.00  0.00           H  
HETATM   44  H24 UNL     1      -4.167   0.685  -0.738  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.305  -0.139   0.598  1.00  0.00           H  
HETATM   46  H26 UNL     1      -6.226  -0.500  -0.139  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.367  -1.403   1.172  1.00  0.00           H  
HETATM   48  H28 UNL     1      -6.673   0.454   1.981  1.00  0.00           H  
HETATM   49  H29 UNL     1      -4.896   0.677   2.371  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.709   2.231   0.380  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.479   1.866   0.017  1.00  0.00           H  
HETATM   52  H32 UNL     1      -5.178   3.374   2.100  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   14   38
CONECT   13   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   52
END

HMDB0037798
     RDKit          3D
(S)-10,16-Dihydroxyhexadecanoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8167    2.8282    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    2.3506    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    2.8795    1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    1.2316    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.8537    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439   -0.2835   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -0.5944   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.9904    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.3340    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.1602   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -0.3891   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -1.4655   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -2.7488   -0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.3820   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -1.3889   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.2662   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -0.4528    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    0.6581    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    1.9692    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    3.0325    1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    2.3076    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    0.3209    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    1.4681   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    0.6061    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    1.7312   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -1.2196   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -0.0217   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    0.3101   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.3778   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.8230    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -0.1444    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -1.6519    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -2.2039   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.6722    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.2052   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.5594   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.6826    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.2626   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.9436   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -2.1751   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.4268   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057   -1.4853   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -2.3561   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    0.6852   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -0.1385    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255   -0.4997   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.4032    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    0.4540    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.6770    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    2.2311    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788    1.8659    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    3.3743    2.1001 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
 12 13  1  0
 12 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
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-10,16-Dihydroxyhexadecanoate	Generator
10,16-DHHA	MeSH, HMDB
(R)-10,16-Dihydroxyhexadecanoic acid	MeSH, HMDB
10,16-Dihydroxy-palmitate	Generator
(S)-10,16-Dihydroxyhexadecanoic acid	MeSH
10,16-Dihydroxyhexadecanoic acid	MeSH
10,16-Dihydroxyhexadecanoate	Generator

Chemical Formula

C₁₆H₃₂O₄

Average Molecular Weight

288.4229

Monoisotopic Molecular Weight

288.230059512

IUPAC Name

10,16-dihydroxyhexadecanoic acid

Traditional Name

10,16-dihydroxy-palmitic acid

CAS Registry Number

69232-67-3

SMILES

OCCCCCCC(O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)

InChI Key

VJZBXAQGWLMYMS-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
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydroxy fatty acid (CHEBI:692 )
Hydroxy fatty acids (C08285 )
Hydroxy fatty acids (LMFA01050341 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037798)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	74 - 75 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.66 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	0.078 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.43	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	80.68 m³·mol⁻¹	ChemAxon
Polarizability	35.85 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]+	173.254	31661259
DarkChem	[M-H]-	171.709	31661259
DeepCCS	[M+H]+	175.69	30932474
DeepCCS	[M-H]-	171.67	30932474
DeepCCS	[M-2H]-	208.992	30932474
DeepCCS	[M+Na]+	184.846	30932474
AllCCS	[M+H]+	174.8	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	177.5	32859911
AllCCS	[M+Na]+	178.3	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	175.9	32859911
AllCCS	[M+HCOO]-	177.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-10,16-Dihydroxyhexadecanoic acid	OCCCCCCC(O)CCCCCCCCC(O)=O	3685.6	Standard polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid	OCCCCCCC(O)CCCCCCCCC(O)=O	2255.6	Standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid	OCCCCCCC(O)CCCCCCCCC(O)=O	2457.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-10,16-Dihydroxyhexadecanoic acid,1TMS,isomer #1	C[Si](C)(C)OCCCCCCC(O)CCCCCCCCC(=O)O	2515.7	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(CCCCCCO)CCCCCCCCC(=O)O	2479.8	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCCO	2452.6	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,2TMS,isomer #1	C[Si](C)(C)OCCCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C	2531.8	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,2TMS,isomer #2	C[Si](C)(C)OCCCCCCC(O)CCCCCCCCC(=O)O[Si](C)(C)C	2540.1	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCCO)O[Si](C)(C)C	2478.5	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,3TMS,isomer #1	C[Si](C)(C)OCCCCCCC(CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2552.2	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCC(O)CCCCCCCCC(=O)O	2736.2	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCCCCO)CCCCCCCCC(=O)O	2725.4	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCCO	2699.2	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3039.0	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCCCC(O)CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3018.8	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCCO)O[Si](C)(C)C(C)(C)C	2980.8	Semi standard non polar	33892256
(S)-10,16-Dihydroxyhexadecanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCC(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3265.9	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 - (S)-10,16-Dihydroxyhexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-059x-2960000000-2eaabc8702e2f4a5e61e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00vr-9774800000-ec2aa22ffd38d50ea18b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic 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 - (S)-10,16-Dihydroxyhexadecanoic acid 10V, Positive-QTOF	splash10-0fk9-0090000000-465e7a338a58c2a3de1c	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 20V, Positive-QTOF	splash10-0uk9-2290000000-9073cde6e77c8f10440e	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 40V, Positive-QTOF	splash10-07bg-9540000000-7ddf031597711d9586f0	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 10V, Negative-QTOF	splash10-00kr-0090000000-ac8fa3ff7d152e1fa5b3	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 20V, Negative-QTOF	splash10-014r-1190000000-e325664d06a440678057	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9540000000-222e6592a223044f033c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 10V, Positive-QTOF	splash10-0fk9-0190000000-67c90c18a24e681cd796	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 20V, Positive-QTOF	splash10-0uki-6980000000-81be362580046b5068ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-e9d2d3f3fd3cb3ccc0a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 10V, Negative-QTOF	splash10-000i-0090000000-18e9d8e8ec7c021c5517	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 20V, Negative-QTOF	splash10-00kr-1090000000-37ade3e214aa7e62cf8c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-10,16-Dihydroxyhexadecanoic acid 40V, Negative-QTOF	splash10-05mo-8970000000-b958bbb62074ba6a7c37	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441449

PDB ID

Not Available

ChEBI ID

692

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1439041

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 (S)-10,16-Dihydroxyhexadecanoic acid (HMDB0037798)

MOL for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

3D MOL for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

3D SDF for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

3D-SDF for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

PDB for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

3D PDB for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

SMILES for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

INCHI for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

Structure for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

3D Structure for HMDB0037798 ((S)-10,16-Dihydroxyhexadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra