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

2006-05-22 14:17:31 UTC

Update Date

2022-03-07 02:49:12 UTC

HMDB ID

HMDB0002007

Secondary Accession Numbers

HMDB02007

Metabolite Identification

Common Name

Tetracosahexaenoic acid

Description

Tetracosahexaenoic acid, also known as C24:6N-3 or C24:6omega-3, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Tetracosahexaenoic acid.

Structure

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

  Mrv1652302151909452D          

 26 25  0  0  0  0            999 V2000
    6.7618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0002007
     RDKit          3D
Tetracosahexaenoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.9932    0.9755    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    0.4314    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.5284   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.6752   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    0.7291   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -0.5060    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -1.6874    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -1.9006   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -2.6860   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -2.2766   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.9615   -1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.1060   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.3973   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    0.2439   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -0.3756   -2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -0.8968   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.0232    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.3553    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    0.4590    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.9663   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.5286   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    1.0576    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    0.5747    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    1.0606    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.2692    2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    0.1855    3.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9222    0.3836    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    2.0422    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269    0.9046    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    0.2423   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773   -0.5438    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    2.4094   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    2.6694   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    0.5855   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.3560    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096   -0.4642    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -2.5858    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -2.5584   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -1.0435   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -3.6815   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.9210   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.2498   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.4709   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.1069    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.0471   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -0.2170   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.3094   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.4060   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.3412   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.0133    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -2.1697    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -0.5890    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    0.8341    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.1109    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.7408   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.8886   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -0.5772   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.7186    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    2.1779    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751    0.9438    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.5267    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104    0.5808    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
M  END

  Mrv1652302151909452D          

 26 25  0  0  0  0            999 V2000
    6.7618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002007

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
YHGJECVSSKXFCJ-KUBAVDMBSA-N

> <FORMULA>
C24H36O2

> <MOLECULAR_WEIGHT>
356.5414

> <EXACT_MASS>
356.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83323186701325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.641602157666666

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763245736

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
120.5912

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002007
     RDKit          3D
Tetracosahexaenoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.9932    0.9755    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    0.4314    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.5284   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.6752   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    0.7291   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -0.5060    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -1.6874    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -1.9006   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -2.6860   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -2.2766   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.9615   -1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.1060   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.3973   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    0.2439   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -0.3756   -2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -0.8968   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.0232    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.3553    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    0.4590    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.9663   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.5286   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    1.0576    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    0.5747    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    1.0606    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.2692    2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    0.1855    3.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9222    0.3836    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    2.0422    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269    0.9046    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    0.2423   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773   -0.5438    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    2.4094   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    2.6694   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    0.5855   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.3560    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096   -0.4642    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -2.5858    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -2.5584   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -1.0435   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -3.6815   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.9210   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.2498   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.4709   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.1069    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.0471   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -0.2170   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.3094   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.4060   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.3412   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.0133    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -2.1697    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -0.5890    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    0.8341    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.1109    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.7408   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.8886   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -0.5772   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.7186    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    2.1779    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751    0.9438    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.5267    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104    0.5808    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 15-FEB-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-19         0                                  
HETATM    1  C   UNK     0      12.622   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.622   7.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.622  10.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.622  11.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  12.677   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  11.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621  12.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287  11.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.287  10.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   9.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954   8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.287   7.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.287   5.747   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.955   1.127   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                                                       
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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0002007
HETATM    1  C1  UNL     1      -8.993   0.975   1.195  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.166   0.431   0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.365   1.528  -0.486  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.082   1.675  -0.555  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.063   0.729  -0.125  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.475  -0.506   0.508  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.220  -1.687   0.002  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.485  -1.901  -1.270  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.287  -2.686  -0.917  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.084  -2.277  -1.122  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.801  -0.962  -1.742  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.041  -0.106  -0.830  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.126   0.397  -1.104  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.900   0.244  -2.299  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.210  -0.376  -2.289  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.884  -0.897  -1.316  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.525  -1.023   0.069  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.271  -0.355   1.122  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.272   0.459   1.058  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.967   0.966  -0.138  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.424   0.529  -0.109  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.152   1.058   1.110  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.605   0.575   1.052  1.00  0.00           C  
HETATM   24  C24 UNL     1       9.373   1.061   2.220  1.00  0.00           C  
HETATM   25  O1  UNL     1       9.706   2.269   2.271  1.00  0.00           O  
HETATM   26  O2  UNL     1       9.722   0.185   3.256  1.00  0.00           O  
HETATM   27  H1  UNL     1      -9.922   0.384   1.298  1.00  0.00           H  
HETATM   28  H2  UNL     1      -9.191   2.042   0.985  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.327   0.905   2.073  1.00  0.00           H  
HETATM   30  H4  UNL     1      -9.024   0.242  -0.781  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.777  -0.544   0.149  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.972   2.409  -0.881  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.694   2.669  -1.013  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.273   0.585  -0.915  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.430   1.356   0.643  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.010  -0.464   1.503  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.573  -2.586   0.556  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.211  -2.558  -1.869  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.349  -1.044  -1.896  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.500  -3.682  -0.450  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.254  -2.921  -0.830  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.095  -1.250  -2.599  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.618  -0.471  -2.254  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.520   0.107   0.148  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.554   1.047  -0.297  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.283  -0.217  -3.121  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.054   1.309  -2.770  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.721  -0.406  -3.290  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.877  -1.341  -1.612  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.413  -1.013   0.270  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.707  -2.170   0.332  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.913  -0.589   2.162  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.667   0.834   2.061  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.023   2.111   0.014  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.518   0.741  -1.069  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.959   0.889  -1.025  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.507  -0.577  -0.136  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.684   0.719   2.054  1.00  0.00           H  
HETATM   59  H33 UNL     1       7.123   2.178   1.036  1.00  0.00           H  
HETATM   60  H34 UNL     1       9.075   0.944   0.118  1.00  0.00           H  
HETATM   61  H35 UNL     1       8.577  -0.527   1.011  1.00  0.00           H  
HETATM   62  H36 UNL     1      10.010   0.581   4.162  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9   38   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   42   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   46   47
CONECT   15   16   16   48
CONECT   16   17   49
CONECT   17   18   50   51
CONECT   18   19   19   52
CONECT   19   20   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   58   59
CONECT   23   24   60   61
CONECT   24   25   25   26
CONECT   26   62
END

HMDB0002007
     RDKit          3D
Tetracosahexaenoic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.9932    0.9755    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    0.4314    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.5284   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.6752   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    0.7291   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -0.5060    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -1.6874    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -1.9006   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -2.6860   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -2.2766   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.9615   -1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.1060   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.3973   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    0.2439   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -0.3756   -2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -0.8968   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.0232    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.3553    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    0.4590    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.9663   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.5286   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    1.0576    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    0.5747    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    1.0606    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.2692    2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    0.1855    3.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9222    0.3836    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    2.0422    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269    0.9046    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    0.2423   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773   -0.5438    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    2.4094   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    2.6694   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    0.5855   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.3560    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096   -0.4642    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -2.5858    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -2.5584   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -1.0435   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -3.6815   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.9210   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.2498   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.4709   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.1069    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.0471   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -0.2170   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.3094   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.4060   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.3412   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.0133    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -2.1697    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -0.5890    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    0.8341    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.1109    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.7408   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.8886   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -0.5772   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.7186    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    2.1779    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751    0.9438    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.5267    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104    0.5808    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoic acid	ChEBI
all-cis-6,9,12,15,18,21-Tetracosahexaenoic acid	ChEBI
all-cis-Tetracosa-6,9,12,15,18,21-hexaenoic acid	ChEBI
C24:6N-3	ChEBI
C24:6Omega-3	ChEBI
Nisinic acid	ChEBI
THA	ChEBI
6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoate	Generator
all-cis-6,9,12,15,18,21-Tetracosahexaenoate	Generator
all-cis-Tetracosa-6,9,12,15,18,21-hexaenoate	Generator
Nisinate	Generator
Tetracosahexaenoate	Generator

Chemical Formula

C₂₄H₃₆O₂

Average Molecular Weight

356.5414

Monoisotopic Molecular Weight

356.271530396

IUPAC Name

(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid

Traditional Name

(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid

CAS Registry Number

81247-23-6

SMILES

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O

InChI Identifier

InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChI Key

YHGJECVSSKXFCJ-KUBAVDMBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

omega-3 fatty acid (CHEBI:77366 )
tetracosahexaenoic acid (CHEBI:77366 )
Unsaturated fatty acids (LMFA01030822 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0002007)
Extracellular (HMDB: HMDB0002007)

Source

Exogenous

Exogenous (HMDB: HMDB0002007)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0002007)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Alpha Linolenic Acid and Linoleic Acid Metabolism (PathBank: SMP0087171)

Role

Not Available

Physical Properties

State

Solid

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	0.0001 g/L	ALOGPS
logP	7.28	ALOGPS
logP	7.64	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	120.59 m³·mol⁻¹	ChemAxon
Polarizability	42.83 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]+	200.364	31661259
DarkChem	[M-H]-	199.098	31661259
DeepCCS	[M+H]+	193.273	30932474
DeepCCS	[M-H]-	190.915	30932474
DeepCCS	[M-2H]-	223.971	30932474
DeepCCS	[M+Na]+	199.366	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	199.6	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	195.4	32859911
AllCCS	[M+Na-2H]-	197.9	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetracosahexaenoic acid	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O	4183.2	Standard polar	33892256
Tetracosahexaenoic acid	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O	2405.4	Standard non polar	33892256
Tetracosahexaenoic acid	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O	2721.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetracosahexaenoic acid,1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[Si](C)(C)C	2747.9	Semi standard non polar	33892256
Tetracosahexaenoic acid,1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[Si](C)(C)C(C)(C)C	3004.0	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 - Tetracosahexaenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-5392000000-b5445e76503fcfb65cb6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosahexaenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00tr-9363100000-90495d16a7f5866e71e7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosahexaenoic 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 - Tetracosahexaenoic acid 10V, Positive-QTOF	splash10-000i-0009000000-0aecad3f10eefdf7d1b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 20V, Positive-QTOF	splash10-03ds-4559000000-d044187c05f199f03f75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 40V, Positive-QTOF	splash10-01p2-9673000000-fe0e36efc6429aef7914	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-2a2103fe5e22d781b9b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 20V, Negative-QTOF	splash10-0bti-0009000000-093b42344e6284ef767d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 40V, Negative-QTOF	splash10-0a4l-9123000000-94c48fd43abe43b10fe7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 10V, Positive-QTOF	splash10-0a4r-1119000000-6b60214ee63c5d7a07ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 20V, Positive-QTOF	splash10-05ar-7966000000-0bb0202f87452308f75b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 40V, Positive-QTOF	splash10-053u-9710000000-e8579e42e6d94744c449	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-96a0c6d373c7eb750860	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 20V, Negative-QTOF	splash10-0a4r-1009000000-f3cf175eec093aa8f784	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosahexaenoic acid 40V, Negative-QTOF	splash10-052f-9033000000-5d444b34f231862080c2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
alpha-Linolenic acid metabolism	Not Available

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

FDB022791

KNApSAcK ID

Not Available

Chemspider ID

9967286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

77366

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

Ferdinandusse S, Denis S, Mooijer PA, Zhang Z, Reddy JK, Spector AA, Wanders RJ: Identification of the peroxisomal beta-oxidation enzymes involved in the biosynthesis of docosahexaenoic acid. J Lipid Res. 2001 Dec;42(12):1987-95. [PubMed:11734571 ]

Showing metabocard for Tetracosahexaenoic acid (HMDB0002007)

MOL for HMDB0002007 (Tetracosahexaenoic acid)

3D MOL for HMDB0002007 (Tetracosahexaenoic acid)

3D SDF for HMDB0002007 (Tetracosahexaenoic acid)

3D-SDF for HMDB0002007 (Tetracosahexaenoic acid)

PDB for HMDB0002007 (Tetracosahexaenoic acid)

3D PDB for HMDB0002007 (Tetracosahexaenoic acid)

SMILES for HMDB0002007 (Tetracosahexaenoic acid)

INCHI for HMDB0002007 (Tetracosahexaenoic acid)

Structure for HMDB0002007 (Tetracosahexaenoic acid)

3D Structure for HMDB0002007 (Tetracosahexaenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra