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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 19:16:14 UTC

Update Date

2022-03-07 02:49:30 UTC

HMDB ID

HMDB0006246

Secondary Accession Numbers

HMDB06246

Metabolite Identification

Common Name

Tetracosatetraenoic acid (24:4n-6)

Description

Tetracosatetraenoic acid n-6 is metabolized to radiolabelled monohydroxylated fatty acids (predominantly the 9-hydroxy positional isomer) but not to other lipoxygenase or cyclooxygenase products by the calcium ionophore-stimulated cells. (PMID: 8049246 ). Oxidation of tetracosatetraenoic acid n-6 is relatively normal in adrenoleukodystrophy cells and in the cells from one PD,peroxisomal disease patient.

Structure

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


  Mrv1652304272018552D          

 26 25  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0006246
     RDKit          3D
Tetracosatetraenoic acid (24:4n-6)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.5781    1.3276    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1192    0.2069    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286   -0.2890    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -0.8003    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.2948    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.7795    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.3810    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -0.3094    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    0.5402   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.6342   -1.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.1348   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.8559   -3.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.9493   -3.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.0665   -2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.8450   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.8863   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.1767   -1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.7893   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -0.1291    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.8862    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    1.4824    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324    0.4693    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -0.2463    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586   -1.2404    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -1.3549    3.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -2.0105    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3694    2.1149    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6573    1.7792    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3236    0.9335    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4623   -0.6040    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9541    0.5530    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    0.4912   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3557   -1.1549   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936    0.0669    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1995   -1.6098    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738   -2.2327   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107   -0.5637   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -2.6403    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -1.9428    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    0.3848    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.6986   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    1.1994   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.3254   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.6509   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.9563   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.5791   -4.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    1.7220   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -0.7138   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.5193   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    1.4219   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    1.5144    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.3337   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    0.8979   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -1.3874   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.4962   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.2781    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.9514    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    0.4590   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    1.7010   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.2993    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    1.9497    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.2346    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    0.9604    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    0.5040    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -0.7716    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492   -1.7170    1.0148 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  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  1  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
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
M  END


  Mrv1652304272018552D          

 26 25  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  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
 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>
HMDB0006246

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O2/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/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
MMJZTSLHOIGZPU-DOFZRALJSA-N

> <FORMULA>
C24H40O2

> <MOLECULAR_WEIGHT>
360.5732

> <EXACT_MASS>
360.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.916424520085485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
8.365445471000001

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
118.35799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006246
     RDKit          3D
Tetracosatetraenoic acid (24:4n-6)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.5781    1.3276    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1192    0.2069    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286   -0.2890    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -0.8003    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.2948    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.7795    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.3810    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -0.3094    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    0.5402   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.6342   -1.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.1348   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.8559   -3.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.9493   -3.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.0665   -2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.8450   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.8863   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.1767   -1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.7893   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -0.1291    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.8862    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    1.4824    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324    0.4693    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -0.2463    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586   -1.2404    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -1.3549    3.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -2.0105    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3694    2.1149    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6573    1.7792    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3236    0.9335    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4623   -0.6040    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9541    0.5530    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    0.4912   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3557   -1.1549   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936    0.0669    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1995   -1.6098    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738   -2.2327   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107   -0.5637   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -2.6403    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -1.9428    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    0.3848    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.6986   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    1.1994   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.3254   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.6509   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.9563   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.5791   -4.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    1.7220   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -0.7138   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.5193   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    1.4219   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    1.5144    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.3337   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    0.8979   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -1.3874   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.4962   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.2781    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.9514    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    0.4590   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    1.7010   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.2993    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    1.9497    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.2346    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    0.9604    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    0.5040    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -0.7716    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492   -1.7170    1.0148 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  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  1  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
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.160 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.930 -12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.470 -12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.240 -13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.780 -13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.550 -14.670   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.780 -16.004   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.090 -14.670   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    HMDB0006246
HETATM    1  C1  UNL     1      -8.578   1.328   1.959  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.119   0.207   1.118  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.029  -0.289   0.226  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.849  -0.800   1.052  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.763  -1.295   0.087  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.644  -1.780   0.884  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.412  -1.381   0.937  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.773  -0.309   0.207  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.519   0.540  -0.687  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.315   0.634  -1.971  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.269  -0.135  -2.692  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.377   0.856  -3.320  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.110   0.949  -3.091  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.623   0.067  -2.162  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.234   0.845  -1.078  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.522   0.886  -0.845  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.532   0.177  -1.618  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.291  -0.789  -0.722  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.994  -0.129   0.418  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.023   0.886   0.025  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.659   1.482   1.257  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.332   0.469   2.114  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.423  -0.246   1.377  1.00  0.00           C  
HETATM   24  C24 UNL     1       9.059  -1.240   2.305  1.00  0.00           C  
HETATM   25  O1  UNL     1       8.652  -1.355   3.477  1.00  0.00           O  
HETATM   26  O2  UNL     1      10.095  -2.011   1.817  1.00  0.00           O  
HETATM   27  H1  UNL     1      -9.369   2.115   2.013  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.657   1.779   1.507  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.324   0.933   2.960  1.00  0.00           H  
HETATM   30  H4  UNL     1      -9.462  -0.604   1.768  1.00  0.00           H  
HETATM   31  H5  UNL     1      -9.954   0.553   0.463  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.630   0.491  -0.445  1.00  0.00           H  
HETATM   33  H7  UNL     1      -8.356  -1.155  -0.396  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.494   0.067   1.642  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.200  -1.610   1.713  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.274  -2.233  -0.368  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.611  -0.564  -0.676  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.901  -2.640   1.562  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.751  -1.943   1.645  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.344   0.385   1.038  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.820  -0.699  -0.257  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.319   1.199  -0.222  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.952   1.325  -2.575  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.777  -0.651  -3.601  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.828  -0.956  -2.170  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.824   1.579  -4.048  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.529   1.722  -3.592  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.053  -0.714  -1.756  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.410  -0.519  -2.702  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.562   1.422  -0.431  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.887   1.514   0.013  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.208  -0.334  -2.508  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.340   0.898  -1.993  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.027  -1.387  -1.282  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.554  -1.496  -0.295  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.303   0.278   1.174  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.554  -0.951   0.948  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.833   0.459  -0.598  1.00  0.00           H  
HETATM   59  H33 UNL     1       5.580   1.701  -0.614  1.00  0.00           H  
HETATM   60  H34 UNL     1       7.378   2.299   0.993  1.00  0.00           H  
HETATM   61  H35 UNL     1       5.846   1.950   1.873  1.00  0.00           H  
HETATM   62  H36 UNL     1       6.567  -0.235   2.539  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.832   0.960   3.001  1.00  0.00           H  
HETATM   64  H38 UNL     1       9.185   0.504   1.087  1.00  0.00           H  
HETATM   65  H39 UNL     1       7.974  -0.772   0.505  1.00  0.00           H  
HETATM   66  H40 UNL     1      10.649  -1.717   1.015  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9   40   41
CONECT    9   10   10   42
CONECT   10   11   43
CONECT   11   12   44   45
CONECT   12   13   13   46
CONECT   13   14   47
CONECT   14   15   48   49
CONECT   15   16   16   50
CONECT   16   17   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   25   26
CONECT   26   66
END

HMDB0006246
     RDKit          3D
Tetracosatetraenoic acid (24:4n-6)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.5781    1.3276    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1192    0.2069    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286   -0.2890    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -0.8003    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.2948    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.7795    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.3810    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -0.3094    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    0.5402   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.6342   -1.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.1348   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.8559   -3.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.9493   -3.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.0665   -2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.8450   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.8863   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.1767   -1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.7893   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -0.1291    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.8862    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    1.4824    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324    0.4693    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -0.2463    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586   -1.2404    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -1.3549    3.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -2.0105    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3694    2.1149    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6573    1.7792    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3236    0.9335    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4623   -0.6040    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9541    0.5530    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    0.4912   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3557   -1.1549   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936    0.0669    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1995   -1.6098    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738   -2.2327   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107   -0.5637   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -2.6403    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -1.9428    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    0.3848    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.6986   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    1.1994   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.3254   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.6509   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.9563   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.5791   -4.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    1.7220   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -0.7138   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.5193   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    1.4219   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    1.5144    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.3337   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    0.8979   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -1.3874   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.4962   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.2781    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.9514    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    0.4590   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    1.7010   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.2993    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    1.9497    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.2346    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    0.9604    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    0.5040    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -0.7716    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492   -1.7170    1.0148 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  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  1  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
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9Z,12Z,15Z,18Z-Tetracosatetraenoic acid	ChEBI
all-cis-Tetracosa-9,12,15,18-tetraenoic acid	ChEBI
C24:4N-6,9,12,15	ChEBI
Tetracosatetraenoic acid	ChEBI
9Z,12Z,15Z,18Z-Tetracosatetraenoate	Generator
all-cis-Tetracosa-9,12,15,18-tetraenoate	Generator
Tetracosatetraenoate	Generator
Tetracosatetraenoate (24:4N-6)	Generator
Tetracosatetraenoic acid N-6	HMDB

Chemical Formula

C₂₄H₄₀O₂

Average Molecular Weight

360.5732

Monoisotopic Molecular Weight

360.302830524

IUPAC Name

(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid

Traditional Name

(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H40O2/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/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-

InChI Key

MMJZTSLHOIGZPU-DOFZRALJSA-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-6 fatty acid (CHEBI:77526 )
tetracosatetraenoic acid (CHEBI:77526 )
Unsaturated fatty acids (LMFA01030819 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Alpha Linolenic Acid and Linoleic Acid Metabolism (HMDB: HMDB0006246)

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	2.9e-05 g/L	ALOGPS
logP	7.93	ALOGPS
logP	8.37	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.99	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	18	ChemAxon
Refractivity	118.36 m³·mol⁻¹	ChemAxon
Polarizability	45.92 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]+	203.108	31661259
DarkChem	[M-H]-	204.036	31661259
DeepCCS	[M+H]+	202.269	30932474
DeepCCS	[M-H]-	199.911	30932474
DeepCCS	[M-2H]-	232.798	30932474
DeepCCS	[M+Na]+	208.363	30932474
AllCCS	[M+H]+	200.0	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	202.3	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	206.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetracosatetraenoic acid (24:4n-6)	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O	3856.2	Standard polar	33892256
Tetracosatetraenoic acid (24:4n-6)	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O	2510.9	Standard non polar	33892256
Tetracosatetraenoic acid (24:4n-6)	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O	2721.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetracosatetraenoic acid (24:4n-6),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C	2765.9	Semi standard non polar	33892256
Tetracosatetraenoic acid (24:4n-6),1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3014.4	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 - Tetracosatetraenoic acid (24:4n-6) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f96-8393000000-149af4332827492e11f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosatetraenoic acid (24:4n-6) GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-9353000000-1dcd84b325a9911b7e55	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 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 - Tetracosatetraenoic acid (24:4n-6) 10V, Positive-QTOF	splash10-0006-0009000000-07131deb1ac86b227870	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 20V, Positive-QTOF	splash10-0gb9-2439000000-fcab1c47b6ed0fc0ee34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 40V, Positive-QTOF	splash10-014m-9654000000-a821bc81bc04299e0730	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 10V, Negative-QTOF	splash10-0a4i-0009000000-d3a6d67a918ed4ade4dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 20V, Negative-QTOF	splash10-0aou-0009000000-ac72667738c7842c5b65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 40V, Negative-QTOF	splash10-052f-9123000000-d742e875830d0218f222	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 10V, Negative-QTOF	splash10-0a4i-0009000000-41581841bea1c6e99736	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 20V, Negative-QTOF	splash10-0a4l-1009000000-9bb186b9ad6fe32375c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 40V, Negative-QTOF	splash10-0006-9112000000-4de6beb190c2e77997a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 10V, Positive-QTOF	splash10-03dl-1109000000-d1600ee9d291ccdc7369	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 20V, Positive-QTOF	splash10-053u-9737000000-72c8d782ac4555936c92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosatetraenoic acid (24:4n-6) 40V, Positive-QTOF	splash10-05o3-9500000000-eb550218c5d56daa1948	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB023858

KNApSAcK ID

Not Available

Chemspider ID

30776538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2219653

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52921800

PDB ID

Not Available

ChEBI ID

77526

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

Robinson BS, Johnson DW, Ferrante A, Poulos A: Differences in the metabolism of eicosatetraenoic (20:4(n - 6)), tetracosatetraenoic (24:4(n - 6)) and triacontatetraenoic (30:4(n - 6)) acids in human neutrophils. Biochim Biophys Acta. 1994 Aug 4;1213(3):325-34. [PubMed:8049246 ]

Showing metabocard for Tetracosatetraenoic acid (24:4n-6) (HMDB0006246)

MOL for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

3D MOL for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

3D SDF for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

3D-SDF for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

PDB for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

3D PDB for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

SMILES for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

INCHI for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

Structure for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

3D Structure for HMDB0006246 (Tetracosatetraenoic acid (24:4n-6))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra