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

2014-04-11 22:17:23 UTC

Update Date

2021-09-14 15:48:01 UTC

HMDB ID

HMDB0061664

Secondary Accession Numbers

HMDB61664

Metabolite Identification

Common Name

12-hydroxyicosanoic acid

Description

12-hydroxyicosanoic 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-hydroxyicosanoic 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

HMDB0061664
     RDKit          3D
12-hydroxyicosanoic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    6.6268    2.7286    2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.5973    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    1.1317    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.0272    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -1.1065    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.3345    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -3.2129    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.7655   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -2.3047   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.0143   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.0220   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.7557   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.6659   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -0.3745   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.9033   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.2251   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    1.3364   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    1.6710   -1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132    0.7729   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532    0.3723   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.5448    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.3166    2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653    2.8480    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    3.6111    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    2.9624    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    2.4675    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.7853    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    1.9329    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    0.7429    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    1.9619    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.5588    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.1433   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.6989    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.3697    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -2.9825    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.1657    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -3.8060    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -4.1189    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -2.0491   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -3.6687   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -3.0609   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -2.8647   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.9301    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.1375   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -1.5116    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.2226    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.1235   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -1.6112   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.1995   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.4639   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.8737    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.7973   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.2711   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587    0.5550    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    2.1480   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    0.4111   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076    1.8222   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    2.7338   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582    1.2141   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657   -0.1846   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107   -0.3312    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0629   -0.2016    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0890    3.3861    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 23 63  1  0
M  END


  Mrv0541 04111415172D          

 23 22  0  0  0  0            999 V2000
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061664

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)

> <INCHI_KEY>
XNLLZTFHLRSAPS-UHFFFAOYSA-N

> <FORMULA>
C20H40O3

> <MOLECULAR_WEIGHT>
328.5298

> <EXACT_MASS>
328.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37117161075106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxyicosanoic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.648138910666666

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.484172992642346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520199128261515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229906158257

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
97.15709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxyicosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061664
     RDKit          3D
12-hydroxyicosanoic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    6.6268    2.7286    2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.5973    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    1.1317    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.0272    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -1.1065    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.3345    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -3.2129    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.7655   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -2.3047   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.0143   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.0220   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.7557   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.6659   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -0.3745   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.9033   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.2251   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    1.3364   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    1.6710   -1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132    0.7729   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532    0.3723   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.5448    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.3166    2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653    2.8480    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    3.6111    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    2.9624    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    2.4675    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.7853    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    1.9329    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    0.7429    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    1.9619    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.5588    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.1433   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.6989    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.3697    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -2.9825    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.1657    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -3.8060    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -4.1189    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -2.0491   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -3.6687   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -3.0609   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -2.8647   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.9301    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.1375   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -1.5116    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.2226    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.1235   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -1.6112   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.1995   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.4639   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.8737    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.7973   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.2711   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587    0.5550    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    2.1480   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    0.4111   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076    1.8222   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    2.7338   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582    1.2141   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657   -0.1846   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107   -0.3312    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0629   -0.2016    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0890    3.3861    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 23 63  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      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.456  12.773   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      20.790  10.463   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.461  14.313   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.130  12.773   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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0061664
HETATM    1  C1  UNL     1       6.627   2.729   2.459  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.602   1.597   2.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.542   1.132   0.881  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.484   0.027   0.723  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.842  -1.107   1.581  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.042  -2.334   1.630  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.836  -3.213   0.500  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.163  -2.766  -0.705  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.753  -2.305  -0.696  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.529  -2.014  -2.115  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.420  -1.022  -0.041  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.073  -0.756  -0.112  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.669  -0.666  -1.455  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.171  -0.374  -1.331  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.444   0.903  -0.638  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.946   1.225  -0.526  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.550   1.336  -1.862  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.974   1.671  -1.942  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.013   0.773  -1.431  1.00  0.00           C  
HETATM   20  C19 UNL     1      -7.053   0.372  -0.004  1.00  0.00           C  
HETATM   21  C20 UNL     1      -7.146   1.545   0.900  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.112   1.317   2.145  1.00  0.00           O  
HETATM   23  O3  UNL     1      -7.265   2.848   0.451  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.218   3.611   1.914  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.788   2.962   3.522  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.579   2.467   1.983  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.011   0.785   2.971  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.631   1.933   2.692  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.537   0.743   0.560  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.315   1.962   0.183  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.538   0.559   1.090  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.289  -0.143  -0.332  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.815  -0.699   2.662  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.954  -1.370   1.506  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.612  -2.982   2.447  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.087  -2.166   2.232  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.798  -3.806   0.240  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.207  -4.119   0.887  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.762  -2.049  -1.353  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.125  -3.669  -1.467  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.002  -3.061  -0.452  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.446  -2.865  -2.584  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.672  -0.930   1.034  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.901  -0.137  -0.546  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.606  -1.512   0.531  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.297   0.223   0.420  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.218   0.124  -2.087  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.611  -1.611  -2.055  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.625  -1.200  -0.726  1.00  0.00           H  
HETATM   50  H27 UNL     1      -2.618  -0.464  -2.333  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.114   0.874   0.443  1.00  0.00           H  
HETATM   52  H29 UNL     1      -1.975   1.797  -1.075  1.00  0.00           H  
HETATM   53  H30 UNL     1      -3.940   2.271  -0.077  1.00  0.00           H  
HETATM   54  H31 UNL     1      -4.359   0.555   0.205  1.00  0.00           H  
HETATM   55  H32 UNL     1      -3.973   2.148  -2.415  1.00  0.00           H  
HETATM   56  H33 UNL     1      -4.393   0.411  -2.491  1.00  0.00           H  
HETATM   57  H34 UNL     1      -6.208   1.822  -3.066  1.00  0.00           H  
HETATM   58  H35 UNL     1      -6.186   2.734  -1.565  1.00  0.00           H  
HETATM   59  H36 UNL     1      -8.058   1.214  -1.641  1.00  0.00           H  
HETATM   60  H37 UNL     1      -7.066  -0.185  -2.076  1.00  0.00           H  
HETATM   61  H38 UNL     1      -6.311  -0.331   0.357  1.00  0.00           H  
HETATM   62  H39 UNL     1      -8.063  -0.202   0.090  1.00  0.00           H  
HETATM   63  H40 UNL     1      -8.089   3.386   0.678  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   11   41
CONECT   10   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   22   23
CONECT   23   63
END

HMDB0061664
     RDKit          3D
12-hydroxyicosanoic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    6.6268    2.7286    2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    1.5973    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    1.1317    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.0272    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -1.1065    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.3345    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -3.2129    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.7655   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -2.3047   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.0143   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.0220   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.7557   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.6659   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -0.3745   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.9033   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.2251   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    1.3364   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    1.6710   -1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132    0.7729   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532    0.3723   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.5448    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.3166    2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653    2.8480    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    3.6111    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    2.9624    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    2.4675    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.7853    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    1.9329    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    0.7429    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    1.9619    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.5588    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.1433   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.6989    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.3697    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -2.9825    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.1657    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -3.8060    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -4.1189    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -2.0491   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -3.6687   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -3.0609   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -2.8647   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.9301    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.1375   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -1.5116    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.2226    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.1235   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -1.6112   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.1995   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.4639   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.8737    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.7973   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.2711   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587    0.5550    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    2.1480   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    0.4111   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076    1.8222   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    2.7338   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582    1.2141   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657   -0.1846   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107   -0.3312    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0629   -0.2016    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0890    3.3861    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 23 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Hydroxyicosanoate	Generator

Chemical Formula

C₂₀H₄₀O₃

Average Molecular Weight

328.5298

Monoisotopic Molecular Weight

328.297745146

IUPAC Name

12-hydroxyicosanoic acid

Traditional Name

12-hydroxyicosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(O)CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H40O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)

InChI Key

XNLLZTFHLRSAPS-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
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	0.00079 g/L	ALOGPS
logP	7.48	ALOGPS
logP	6.65	ChemAxon
logS	-5.6	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	18	ChemAxon
Refractivity	97.16 m³·mol⁻¹	ChemAxon
Polarizability	43.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.758	31661259
DarkChem	[M-H]-	187.257	31661259
DeepCCS	[M+H]+	186.986	30932474
DeepCCS	[M-H]-	182.966	30932474
DeepCCS	[M-2H]-	219.67	30932474
DeepCCS	[M+Na]+	195.801	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.4	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.1	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-hydroxyicosanoic acid	CCCCCCCCC(O)CCCCCCCCCCC(O)=O	3728.3	Standard polar	33892256
12-hydroxyicosanoic acid	CCCCCCCCC(O)CCCCCCCCCCC(O)=O	2424.5	Standard non polar	33892256
12-hydroxyicosanoic acid	CCCCCCCCC(O)CCCCCCCCCCC(O)=O	2559.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-hydroxyicosanoic acid,1TMS,isomer #1	CCCCCCCCC(CCCCCCCCCCC(=O)O)O[Si](C)(C)C	2605.7	Semi standard non polar	33892256
12-hydroxyicosanoic acid,1TMS,isomer #2	CCCCCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C	2595.2	Semi standard non polar	33892256
12-hydroxyicosanoic acid,2TMS,isomer #1	CCCCCCCCC(CCCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2628.9	Semi standard non polar	33892256
12-hydroxyicosanoic acid,1TBDMS,isomer #1	CCCCCCCCC(CCCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2869.0	Semi standard non polar	33892256
12-hydroxyicosanoic acid,1TBDMS,isomer #2	CCCCCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2861.6	Semi standard non polar	33892256
12-hydroxyicosanoic acid,2TBDMS,isomer #1	CCCCCCCCC(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3127.2	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-hydroxyicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9651000000-3b26fbed1560af4fe2a1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-hydroxyicosanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05y3-9242100000-92852cbf0967ceb9b1ec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-hydroxyicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-hydroxyicosanoic 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-hydroxyicosanoic acid 10V, Negative-QTOF	splash10-004i-0019000000-66eb486c3b2e47a9d7e1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 20V, Negative-QTOF	splash10-0a6r-1249000000-f2bc254991b283134772	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 40V, Negative-QTOF	splash10-0a4l-9820000000-c50d6910d74bd3cf786c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 10V, Negative-QTOF	splash10-004i-0009000000-3c0975aafac9dbfc16a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 20V, Negative-QTOF	splash10-056r-0019000000-99ed9531f5b2d4e8537d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 40V, Negative-QTOF	splash10-052f-9182000000-b7a18f2b67e59274d7c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 10V, Positive-QTOF	splash10-03di-0049000000-638f5320e258f662d957	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 20V, Positive-QTOF	splash10-03xr-6895000000-d1badab970c775caf9e1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 40V, Positive-QTOF	splash10-052f-9630000000-f0f2b21706038a157976	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 10V, Positive-QTOF	splash10-03di-1139000000-cb8c7c146c6e9a0620e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 20V, Positive-QTOF	splash10-03kc-9555000000-21f3b775fba4b6169839	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-hydroxyicosanoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-8ad0735c34813d0ca732	2021-09-23	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

115074

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-hydroxyicosanoic acid (HMDB0061664)

MOL for HMDB0061664 (12-hydroxyicosanoic acid)

3D MOL for HMDB0061664 (12-hydroxyicosanoic acid)

3D SDF for HMDB0061664 (12-hydroxyicosanoic acid)

3D-SDF for HMDB0061664 (12-hydroxyicosanoic acid)

PDB for HMDB0061664 (12-hydroxyicosanoic acid)

3D PDB for HMDB0061664 (12-hydroxyicosanoic acid)

SMILES for HMDB0061664 (12-hydroxyicosanoic acid)

INCHI for HMDB0061664 (12-hydroxyicosanoic acid)

Structure for HMDB0061664 (12-hydroxyicosanoic acid)

3D Structure for HMDB0061664 (12-hydroxyicosanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra