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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 00:38:36 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006323

Secondary Accession Numbers

HMDB0013637
HMDB06323
HMDB13637

Metabolite Identification

Common Name

Tetracosapentaenoic acid (24:5n-3)

Description

Tetracosapentaenoic acid (24:5n-3), also known as 24:5 (N-3) or 9Z,12Z,15Z,18Z,21Z-tetracosapentaenoate, 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 small amount of articles have been published on Tetracosapentaenoic acid (24:5n-3).

Structure

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


  Mrv1652302151909472D          

 26 25  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  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

HMDB0006323
     RDKit          3D
Tetracosapentaenoic acid (24:5n-3)
 64 63  0  0  0  0  0  0  0  0999 V2000
  -10.0155   -0.0245    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3090   -0.2443    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4765   -1.4263    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994   -1.4322    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.1702    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    0.0263    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    0.0976    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.0074   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.1663   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -1.1624   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.0750   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.2566   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    2.3314   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    2.3383   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    3.1359   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.6512   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.2840   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    1.3498    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    0.0036    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   -0.6301    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    0.2318   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -0.4322   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -1.7755   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284   -1.6921    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213   -1.6135    1.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -1.7025    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5105    0.9661    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7972   -0.7933    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519   -0.0035    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1959   -0.4908   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9593    0.7021    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -2.3917    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -2.3647    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -0.1066   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229    0.7473    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.1087    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.2442    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -0.2272   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.9672   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -2.1266   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.1727   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.0239   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.4321   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    1.4658   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.3357   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    1.3671    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.8399    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    4.2059   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3781   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.8982   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.6031    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.7189    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.0532    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    0.1692    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.7121    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -0.8729   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.5856    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.4272    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.2160   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -0.5580   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.2265   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232   -2.1629   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -2.4924   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -1.0211   -0.4905 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  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
  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
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
M  END


  Mrv1652302151909472D          

 26 25  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  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>
HMDB0006323

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O2/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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
NPTIBOCVSPURCS-JLNKQSITSA-N

> <FORMULA>
C24H38O2

> <MOLECULAR_WEIGHT>
358.5573

> <EXACT_MASS>
358.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67257958904103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
8.003523814333333

> <ALOGPS_LOGS>
-6.80

> <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>
119.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006323
     RDKit          3D
Tetracosapentaenoic acid (24:5n-3)
 64 63  0  0  0  0  0  0  0  0999 V2000
  -10.0155   -0.0245    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3090   -0.2443    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4765   -1.4263    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994   -1.4322    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.1702    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    0.0263    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    0.0976    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.0074   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.1663   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -1.1624   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.0750   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.2566   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    2.3314   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    2.3383   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    3.1359   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.6512   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.2840   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    1.3498    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    0.0036    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   -0.6301    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    0.2318   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -0.4322   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -1.7755   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284   -1.6921    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213   -1.6135    1.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -1.7025    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5105    0.9661    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7972   -0.7933    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519   -0.0035    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1959   -0.4908   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9593    0.7021    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -2.3917    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -2.3647    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -0.1066   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229    0.7473    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.1087    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.2442    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -0.2272   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.9672   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -2.1266   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.1727   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.0239   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.4321   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    1.4658   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.3357   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    1.3671    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.8399    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    4.2059   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3781   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.8982   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.6031    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.7189    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.0532    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    0.1692    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.7121    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -0.8729   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.5856    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.4272    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.2160   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -0.5580   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.2265   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232   -2.1629   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -2.4924   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -1.0211   -0.4905 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  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
  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
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.595   2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.262   1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.262   0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.595  -0.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.595  -2.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.929  -2.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.263  -2.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.596  -2.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930  -2.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930  -0.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264   0.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.264   1.691   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.932   2.461   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    HMDB0006323
HETATM    1  C1  UNL     1     -10.015  -0.024   1.801  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.309  -0.244   0.461  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.476  -1.426   0.455  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.199  -1.432   0.261  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.450  -0.170   0.020  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.408   0.026   1.037  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.167   0.098   0.687  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.655  -0.007  -0.731  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.757  -1.166  -0.708  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.525  -1.162  -1.029  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.700  -0.075  -1.491  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.133   1.257  -1.753  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.724   2.331  -1.126  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.253   2.338  -0.039  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.449   3.136  -0.326  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.645   2.651  -0.326  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.105   1.284  -0.060  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.045   1.350   1.134  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.596   0.004   1.514  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.390  -0.630   0.393  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.568   0.232  -0.007  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.336  -0.432  -1.122  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.887  -1.776  -0.757  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.828  -1.692   0.396  1.00  0.00           C  
HETATM   25  O1  UNL     1       8.421  -1.614   1.578  1.00  0.00           O  
HETATM   26  O2  UNL     1      10.186  -1.703   0.145  1.00  0.00           O  
HETATM   27  H1  UNL     1     -10.511   0.966   1.730  1.00  0.00           H  
HETATM   28  H2  UNL     1     -10.797  -0.793   1.965  1.00  0.00           H  
HETATM   29  H3  UNL     1      -9.252  -0.004   2.593  1.00  0.00           H  
HETATM   30  H4  UNL     1     -10.196  -0.491  -0.234  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.959   0.702   0.122  1.00  0.00           H  
HETATM   32  H6  UNL     1      -9.000  -2.392   0.633  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.608  -2.365   0.264  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.146  -0.107  -1.028  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.123   0.747   0.130  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.696   0.109   2.066  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.386   0.244   1.428  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.423  -0.227  -1.475  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.176   0.967  -0.887  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.236  -2.127  -0.371  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.977  -2.173  -0.941  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.274  -0.024  -0.895  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.209  -0.432  -2.522  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.860   1.466  -2.590  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.124   3.336  -1.407  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.495   1.367   0.372  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.324   2.840   0.839  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.275   4.206  -0.550  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.464   3.378  -0.564  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.635   0.898  -0.957  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.271   0.603   0.121  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.449   1.719   1.994  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.870   2.053   0.968  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.301   0.169   2.354  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.836  -0.712   1.828  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.784  -0.873  -0.493  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.796  -1.586   0.779  1.00  0.00           H  
HETATM   58  H32 UNL     1       7.248   0.427   0.822  1.00  0.00           H  
HETATM   59  H33 UNL     1       6.208   1.216  -0.428  1.00  0.00           H  
HETATM   60  H34 UNL     1       6.630  -0.558  -1.970  1.00  0.00           H  
HETATM   61  H35 UNL     1       8.176   0.227  -1.444  1.00  0.00           H  
HETATM   62  H36 UNL     1       8.423  -2.163  -1.643  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.074  -2.492  -0.522  1.00  0.00           H  
HETATM   64  H38 UNL     1      10.602  -1.021  -0.490  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   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   25   26
CONECT   26   64
END

HMDB0006323
     RDKit          3D
Tetracosapentaenoic acid (24:5n-3)
 64 63  0  0  0  0  0  0  0  0999 V2000
  -10.0155   -0.0245    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3090   -0.2443    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4765   -1.4263    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994   -1.4322    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.1702    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    0.0263    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    0.0976    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.0074   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.1663   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -1.1624   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.0750   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.2566   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    2.3314   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    2.3383   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    3.1359   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.6512   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.2840   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    1.3498    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    0.0036    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   -0.6301    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    0.2318   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -0.4322   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -1.7755   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284   -1.6921    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213   -1.6135    1.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -1.7025    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5105    0.9661    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7972   -0.7933    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519   -0.0035    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1959   -0.4908   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9593    0.7021    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -2.3917    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -2.3647    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -0.1066   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229    0.7473    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.1087    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.2442    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -0.2272   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.9672   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -2.1266   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.1727   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.0239   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.4321   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    1.4658   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.3357   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    1.3671    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.8399    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    4.2059   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3781   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.8982   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.6031    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.7189    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.0532    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    0.1692    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.7121    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -0.8729   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.5856    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.4272    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.2160   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -0.5580   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.2265   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232   -2.1629   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -2.4924   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -1.0211   -0.4905 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  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
  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
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24:5 (N-3)	ChEBI
24:5 (Omega-3)	ChEBI
9Z,12Z,15Z,18Z,21Z-Tetracosapentaenoic acid	ChEBI
all-cis-Tetracosa-9,12,15,18,21-pentaenoic acid	ChEBI
9Z,12Z,15Z,18Z,21Z-Tetracosapentaenoate	Generator
all-cis-Tetracosa-9,12,15,18,21-pentaenoate	Generator
Tetracosapentaenoate (24:5N-3)	Generator
(9Z,12Z,15Z,18Z,21Z)-Tetracosapentaenate	HMDB
(9Z,12Z,15Z,18Z,21Z)-Tetracosapentaenoate	HMDB
(9Z,12Z,15Z,18Z,21Z)-Tetracosapentaenoic acid	HMDB
Tetracosapentaenate	HMDB

Chemical Formula

C₂₄H₃₈O₂

Average Molecular Weight

358.5573

Monoisotopic Molecular Weight

358.28718046

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H38O2/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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-

InChI Key

NPTIBOCVSPURCS-JLNKQSITSA-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:77360 )
tetracosapentaenoic acid (CHEBI:77360 )
Unsaturated fatty acids (LMFA01030821 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0006323)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006323)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006323)

Source

Endogenous

Endogenous (HMDB: HMDB0006323)

Animal

Animal (HMDB: HMDB0006323)

Exogenous

Food

Food (HMDB: HMDB0006323)

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Exogenous (HMDB: HMDB0006323)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006323)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006323)
Alpha Linolenic Acid and Linoleic Acid Metabolism (PathBank: SMP0087171)

Lipid metabolism pathway (HMDB: HMDB0006323)

Cellular process

Cell signaling (HMDB: HMDB0006323)

Biochemical process

Lipid transport (HMDB: HMDB0006323)

Role

Biological role

Energy source (HMDB: HMDB0006323)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006323)

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	5.6e-05 g/L	ALOGPS
logP	7.59	ALOGPS
logP	8	ChemAxon
logS	-6.8	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	17	ChemAxon
Refractivity	119.47 m³·mol⁻¹	ChemAxon
Polarizability	44.67 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]+	201.231	31661259
DarkChem	[M-H]-	199.238	31661259
DeepCCS	[M+H]+	194.293	30932474
DeepCCS	[M-H]-	191.935	30932474
DeepCCS	[M-2H]-	224.821	30932474
DeepCCS	[M+Na]+	200.386	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	195.8	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	198.7	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	204.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.07 minutes	32390414
Predicted by Siyang on May 30, 2022	31.0627 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3662.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	734.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	565.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	882.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1455.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	786.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2874.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	952.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2272.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1102.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	650.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	554.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	702.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetracosapentaenoic acid (24:5n-3)	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O	4061.8	Standard polar	33892256
Tetracosapentaenoic acid (24:5n-3)	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O	2479.5	Standard non polar	33892256
Tetracosapentaenoic acid (24:5n-3)	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O	2730.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetracosapentaenoic acid (24:5n-3),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C	2753.6	Semi standard non polar	33892256
Tetracosapentaenoic acid (24:5n-3),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3005.4	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 - Tetracosapentaenoic acid (24:5n-3) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0573-4291000000-6ea1ffbff016c500f881	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosapentaenoic acid (24:5n-3) GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-8592200000-44739218ec66d2cd0c9e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 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 - Tetracosapentaenoic acid (24:5n-3) 10V, Positive-QTOF	splash10-0006-0009000000-4db308c9cea35a6a7145	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 20V, Positive-QTOF	splash10-03dm-4449000000-f4b29814b97a0684aa6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 40V, Positive-QTOF	splash10-01p5-9772000000-4427f74dace33638a7c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 10V, Negative-QTOF	splash10-0a4i-0009000000-9983909c1bd7f6f6f639	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 20V, Negative-QTOF	splash10-0bti-0009000000-68af15c6bf0d9194cf35	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 40V, Negative-QTOF	splash10-052f-9122000000-d4f99830ed97426002da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 10V, Positive-QTOF	splash10-0a4l-1219000000-7b5894b3e76c4df8a6b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 20V, Positive-QTOF	splash10-001i-7935000000-24270d7686c4efb93ee9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 40V, Positive-QTOF	splash10-001i-9700000000-31fdde5bd12aea13cb7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 10V, Negative-QTOF	splash10-0a4i-0009000000-d0130aa56928ec01bd25	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 20V, Negative-QTOF	splash10-0a4r-1009000000-a678f269cce71f692f49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosapentaenoic acid (24:5n-3) 40V, Negative-QTOF	splash10-000f-9112000000-dedeae256c4d74390dfb	2021-09-25	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

FDB023890

KNApSAcK ID

Not Available

Chemspider ID

30776540

KEGG Compound ID

Not Available

BioCyc ID

CPD-7421

BiGG ID

2219655

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52921801

PDB ID

Not Available

ChEBI ID

77360

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.

Showing metabocard for Tetracosapentaenoic acid (24:5n-3) (HMDB0006323)

MOL for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

3D MOL for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

3D SDF for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

3D-SDF for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

PDB for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

3D PDB for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

SMILES for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

INCHI for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

Structure for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

3D Structure for HMDB0006323 (Tetracosapentaenoic acid (24:5n-3))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra