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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:17:21 UTC

Update Date

2021-09-14 15:46:31 UTC

HMDB ID

HMDB0061663

Secondary Accession Numbers

HMDB61663

Metabolite Identification

Common Name

12-hydroxyheptadecanoic acid

Description

12-hydroxyheptadecanoic 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. 12-hydroxyheptadecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061663
     RDKit          3D
12-hydroxyheptadecanoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.1196   -2.8395    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -1.7106    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -1.1272   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    0.0327   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.5841   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    1.7122   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    2.8512   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.4276   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.7024    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    0.5326    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.8327    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.5977    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    0.8020    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.5737    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2256   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.4871   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -1.2752    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -2.5572    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -2.7001    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -3.6710    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606   -2.6938   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -3.8338    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -2.8186    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093   -2.0509    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -0.9271    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350   -0.7177   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.8802   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    0.7859    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.3970    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    0.8351   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.2341   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    2.1183   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    3.4004   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    0.8852   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    2.3974   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.0779    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.3756    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.0359   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.0842    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    2.4064   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    2.4280    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    2.6139    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.1871    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.3721   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.1862   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.5489    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -0.0120    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.1876   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.2964   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    0.5240   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -1.0143   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -0.6942    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606   -1.4870    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -3.5341   -0.6189 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END


  Mrv0541 04111415172D          

 20 19  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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
  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061663

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)

> <INCHI_KEY>
UGNYDWLENCPIBP-UHFFFAOYSA-N

> <FORMULA>
C17H34O3

> <MOLECULAR_WEIGHT>
286.4501

> <EXACT_MASS>
286.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98747073492899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxyheptadecanoic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.314432915666666

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.48417303718234

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019912826163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229711340455

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
83.35409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxyheptadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061663
     RDKit          3D
12-hydroxyheptadecanoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.1196   -2.8395    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -1.7106    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -1.1272   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    0.0327   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.5841   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    1.7122   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    2.8512   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.4276   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.7024    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    0.5326    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.8327    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.5977    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    0.8020    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.5737    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2256   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.4871   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -1.2752    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -2.5572    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -2.7001    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -3.6710    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606   -2.6938   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -3.8338    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -2.8186    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093   -2.0509    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -0.9271    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350   -0.7177   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.8802   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    0.7859    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.3970    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    0.8351   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.2341   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    2.1183   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    3.4004   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    0.8852   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    2.3974   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.0779    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.3756    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.0359   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.0842    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    2.4064   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    2.4280    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    2.6139    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.1871    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.3721   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.1862   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.5489    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -0.0120    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.1876   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.2964   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    0.5240   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -1.0143   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -0.6942    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606   -1.4870    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -3.5341   -0.6189 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.836  11.646   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0061663
HETATM    1  C1  UNL     1      -7.120  -2.840   0.211  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.239  -1.711   0.693  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.546  -1.127  -0.515  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.629   0.033  -0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.964   0.584  -1.301  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.036   1.712  -1.135  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.575   2.851  -0.525  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.628   1.428  -0.767  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.390   0.702   0.507  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.095   0.533   0.772  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.812   1.833   0.888  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.286   1.598   1.180  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.926   0.802   0.081  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.410   0.574   0.381  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.939  -0.226  -0.776  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.402  -0.487  -0.609  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.658  -1.275   0.646  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.911  -2.557   0.540  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.703  -2.700   0.831  1.00  0.00           O  
HETATM   20  O3  UNL     1       6.606  -3.671   0.087  1.00  0.00           O  
HETATM   21  H1  UNL     1      -7.361  -2.694  -0.852  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.633  -3.834   0.301  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.076  -2.819   0.808  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.509  -2.051   1.464  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.891  -0.927   1.127  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.335  -0.718  -1.178  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.980  -1.880  -1.080  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.234   0.786   0.459  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.931  -0.397   0.618  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.768   0.835  -2.064  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.388  -0.234  -1.838  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.918   2.118  -2.250  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.803   3.400  -0.238  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.175   0.885  -1.649  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.035   2.397  -0.740  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.959   1.078   1.361  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.732  -0.376   0.320  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.478  -0.036  -0.120  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.202  -0.084   1.663  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.795   2.406  -0.062  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.400   2.428   1.721  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.760   2.614   1.159  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.453   1.187   2.178  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.886   1.372  -0.866  1.00  0.00           H  
HETATM   45  H25 UNL     1       2.503  -0.186  -0.091  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.879   1.549   0.494  1.00  0.00           H  
HETATM   47  H27 UNL     1       4.515  -0.012   1.317  1.00  0.00           H  
HETATM   48  H28 UNL     1       4.356  -1.188  -0.900  1.00  0.00           H  
HETATM   49  H29 UNL     1       4.762   0.296  -1.754  1.00  0.00           H  
HETATM   50  H30 UNL     1       6.906   0.524  -0.550  1.00  0.00           H  
HETATM   51  H31 UNL     1       6.824  -1.014  -1.513  1.00  0.00           H  
HETATM   52  H32 UNL     1       6.312  -0.694   1.513  1.00  0.00           H  
HETATM   53  H33 UNL     1       7.761  -1.487   0.767  1.00  0.00           H  
HETATM   54  H34 UNL     1       7.316  -3.534  -0.619  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    8   32
CONECT    7   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   54
END

HMDB0061663
     RDKit          3D
12-hydroxyheptadecanoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.1196   -2.8395    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -1.7106    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -1.1272   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    0.0327   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.5841   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    1.7122   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    2.8512   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.4276   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.7024    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    0.5326    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.8327    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.5977    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    0.8020    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.5737    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2256   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.4871   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -1.2752    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -2.5572    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -2.7001    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -3.6710    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606   -2.6938   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -3.8338    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -2.8186    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093   -2.0509    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -0.9271    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350   -0.7177   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.8802   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    0.7859    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.3970    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    0.8351   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.2341   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    2.1183   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    3.4004   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    0.8852   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    2.3974   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.0779    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.3756    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.0359   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.0842    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    2.4064   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    2.4280    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    2.6139    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.1871    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.3721   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.1862   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.5489    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -0.0120    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.1876   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.2964   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    0.5240   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -1.0143   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -0.6942    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606   -1.4870    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -3.5341   -0.6189 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Hydroxyheptadecanoate	Generator

Chemical Formula

C₁₇H₃₄O₃

Average Molecular Weight

286.4501

Monoisotopic Molecular Weight

286.250794954

IUPAC Name

12-hydroxyheptadecanoic acid

Traditional Name

12-hydroxyheptadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)

InChI Key

UGNYDWLENCPIBP-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
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0061663)

Process

Not Available

Role

Not Available

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	0.0057 g/L	ALOGPS
logP	6.06	ALOGPS
logP	5.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	83.35 m³·mol⁻¹	ChemAxon
Polarizability	36.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	174.752	31661259
DarkChem	[M-H]-	173.623	31661259
DeepCCS	[M+H]+	176.953	30932474
DeepCCS	[M-H]-	172.933	30932474
DeepCCS	[M-2H]-	210.097	30932474
DeepCCS	[M+Na]+	186.021	30932474
AllCCS	[M+H]+	180.7	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.08 minutes	32390414
Predicted by Siyang on May 30, 2022	18.2115 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2768.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	424.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	490.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	816.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	695.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1689.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	536.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1706.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	562.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	409.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	372.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	25.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-hydroxyheptadecanoic acid	CCCCCC(O)CCCCCCCCCCC(O)=O	3429.6	Standard polar	33892256
12-hydroxyheptadecanoic acid	CCCCCC(O)CCCCCCCCCCC(O)=O	2150.6	Standard non polar	33892256
12-hydroxyheptadecanoic acid	CCCCCC(O)CCCCCCCCCCC(O)=O	2270.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-hydroxyheptadecanoic acid,1TMS,isomer #1	CCCCCC(CCCCCCCCCCC(=O)O)O[Si](C)(C)C	2311.1	Semi standard non polar	33892256
12-hydroxyheptadecanoic acid,1TMS,isomer #2	CCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C	2324.5	Semi standard non polar	33892256
12-hydroxyheptadecanoic acid,2TMS,isomer #1	CCCCCC(CCCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2353.3	Semi standard non polar	33892256
12-hydroxyheptadecanoic acid,1TBDMS,isomer #1	CCCCCC(CCCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2565.5	Semi standard non polar	33892256
12-hydroxyheptadecanoic acid,1TBDMS,isomer #2	CCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2568.3	Semi standard non polar	33892256
12-hydroxyheptadecanoic acid,2TBDMS,isomer #1	CCCCCC(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2830.6	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 - 12-hydroxyheptadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r6-9850000000-926e375d125769966b7d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-hydroxyheptadecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-010c-9352100000-85d6e8e95afb2cb006b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-hydroxyheptadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-hydroxyheptadecanoic 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 - 12-hydroxyheptadecanoic acid 10V, Positive-QTOF	splash10-014i-0090000000-80fb9a519c9b22d787e1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 20V, Positive-QTOF	splash10-0lk9-4490000000-29bfb347d7a8e7371e52	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 40V, Positive-QTOF	splash10-0adl-9610000000-2498885bfe984dcf0e08	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 10V, Negative-QTOF	splash10-000i-0090000000-e0af99efab11828068b2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 20V, Negative-QTOF	splash10-014r-1090000000-cc9db6943f21efd116e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9320000000-1233c49794b9046d2b1a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 10V, Negative-QTOF	splash10-000i-0090000000-0fdfc30bfa9d55785687	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 20V, Negative-QTOF	splash10-00kr-0090000000-4d939a895e5912c31681	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 40V, Negative-QTOF	splash10-0006-9440000000-0cca370418d522ac52be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 10V, Positive-QTOF	splash10-014i-1290000000-32a4a195266988786819	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 20V, Positive-QTOF	splash10-0gi9-3930000000-379f49bc9c40312b8584	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyheptadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9200000000-856901e2133c4ade7c0e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15110021

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

Showing metabocard for 12-hydroxyheptadecanoic acid (HMDB0061663)

MOL for HMDB0061663 (12-hydroxyheptadecanoic acid)

3D MOL for HMDB0061663 (12-hydroxyheptadecanoic acid)

3D SDF for HMDB0061663 (12-hydroxyheptadecanoic acid)

3D-SDF for HMDB0061663 (12-hydroxyheptadecanoic acid)

PDB for HMDB0061663 (12-hydroxyheptadecanoic acid)

3D PDB for HMDB0061663 (12-hydroxyheptadecanoic acid)

SMILES for HMDB0061663 (12-hydroxyheptadecanoic acid)

INCHI for HMDB0061663 (12-hydroxyheptadecanoic acid)

Structure for HMDB0061663 (12-hydroxyheptadecanoic acid)

3D Structure for HMDB0061663 (12-hydroxyheptadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra