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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:29:58 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039133

Secondary Accession Numbers

HMDB39133

Metabolite Identification

Common Name

4,8,12,15,19-Docosapentaenoic acid

Description

4,8,12,15,19-Docosapentaenoic acid 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 4,8,12,15,19-Docosapentaenoic acid.

Structure

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

HMDB0039133
     RDKit          3D
4,8,12,15,19-Docosapentaenoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.1077    1.4093   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    0.3930   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627   -0.1570   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -0.0429    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -0.5952    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.2782    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -1.7845    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.4669    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.5196    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.5863    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.9365    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.2605    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    1.2674   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.8567   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -0.2435   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.5717   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -1.9979   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   -1.0551    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9962   -0.3572    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -0.3736   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595    1.0177   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287    1.9846    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807    2.4914    0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9576    2.3371    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    2.2833   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    1.7831   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029    1.0006   -2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953    0.8976   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068   -0.4255   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -0.6678   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268    0.4631    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.2382    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -1.3160    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.5323    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -2.0850    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.5169    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.9366    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.0288   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.0638   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    1.2094    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.7971    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.5216   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.0826    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.6664   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    2.1465    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.7215   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.1582   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.7927   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -2.3088   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.9871    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -2.1271   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.9385    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777    0.3274    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881   -1.1169   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0398   -0.5718    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    1.2990   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370    0.9468   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2811    3.3008    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 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
 24 58  1  0
M  END


  Mrv0541 02241218212D          

 24 23  0  0  0  0            999 V2000
   -5.8897   -3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8897   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    3.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.8027    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  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  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  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039133

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCCC=CCC=CCCC=CCCC=CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)

> <INCHI_KEY>
PIFPCDRPHCQLSJ-UHFFFAOYSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55127486440741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosa-4,8,12,15,19-pentaenoic acid

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815639765409114

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosa-4,8,12,15,19-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039133
     RDKit          3D
4,8,12,15,19-Docosapentaenoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.1077    1.4093   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    0.3930   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627   -0.1570   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -0.0429    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -0.5952    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.2782    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -1.7845    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.4669    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.5196    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.5863    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.9365    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.2605    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    1.2674   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.8567   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -0.2435   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.5717   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -1.9979   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   -1.0551    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9962   -0.3572    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -0.3736   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595    1.0177   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287    1.9846    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807    2.4914    0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9576    2.3371    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    2.2833   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    1.7831   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029    1.0006   -2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953    0.8976   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068   -0.4255   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -0.6678   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268    0.4631    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.2382    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -1.3160    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.5323    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -2.0850    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.5169    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.9366    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.0288   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.0638   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    1.2094    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.7971    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.5216   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.0826    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.6664   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    2.1465    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.7215   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.1582   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.7927   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -2.3088   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.9871    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -2.1271   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.9385    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777    0.3274    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881   -1.1169   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0398   -0.5718    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    1.2990   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370    0.9468   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2811    3.3008    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 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
 24 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.994  -5.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.994  -4.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.648  -3.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.451  -4.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.105  -3.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.758  -4.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.562  -3.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.562  -1.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.216  -1.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.869  -1.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.672  -1.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.672  -1.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.019  -1.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.216  -1.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.562  -1.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.562   0.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.908   1.121   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.758   2.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.105   3.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.105   4.861   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.451   5.609   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.797   4.861   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.994   5.609   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.797   3.365   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0039133
HETATM    1  C1  UNL     1       8.108   1.409  -1.935  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.449   0.393  -0.896  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.263  -0.157  -0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.093  -0.043   1.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.902  -0.595   1.801  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.950  -1.278   0.834  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.818  -1.784   1.627  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.560  -1.467   1.499  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.954  -0.520   0.525  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.257   0.586   1.229  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.022   0.936   1.192  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.040   0.260   0.382  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.595   1.267  -0.550  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.663   0.857  -1.454  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.297  -0.243  -1.663  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.200  -1.572  -1.060  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.514  -1.998  -0.402  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.888  -1.055   0.657  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.996  -0.357   0.674  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.065  -0.374  -0.336  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.259   1.018  -0.945  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.629   1.985   0.122  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.781   2.491   0.887  1.00  0.00           O  
HETATM   24  O2  UNL     1      -8.958   2.337   0.277  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.767   2.283  -1.847  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.053   1.783  -1.813  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.203   1.001  -2.975  1.00  0.00           H  
HETATM   28  H4  UNL     1       9.095   0.898  -0.120  1.00  0.00           H  
HETATM   29  H5  UNL     1       9.107  -0.425  -1.302  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.515  -0.668  -0.792  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.827   0.463   1.721  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.339   0.238   2.271  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.218  -1.316   2.566  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.641  -0.532   0.093  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.472  -2.085   0.268  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.079  -2.517   2.419  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.826  -1.937   2.176  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.284  -1.029  -0.187  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.760  -0.064  -0.087  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.918   1.209   1.894  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.360   1.797   1.780  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.553  -0.522  -0.196  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.864  -0.083   1.059  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.701   1.666  -1.145  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.989   2.146   0.060  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.002   1.722  -2.120  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.093  -0.158  -2.485  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.419  -1.793  -0.365  1.00  0.00           H  
HETATM   49  H25 UNL     1      -3.082  -2.309  -1.906  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.271  -2.987   0.088  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.287  -2.127  -1.148  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.176  -0.938   1.487  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.178   0.327   1.527  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.988  -1.117  -1.121  1.00  0.00           H  
HETATM   55  H31 UNL     1      -8.040  -0.572   0.204  1.00  0.00           H  
HETATM   56  H32 UNL     1      -6.273   1.299  -1.388  1.00  0.00           H  
HETATM   57  H33 UNL     1      -8.037   0.947  -1.726  1.00  0.00           H  
HETATM   58  H34 UNL     1      -9.281   3.301   0.381  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   11   40
CONECT   11   12   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   48   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   23   24
CONECT   24   58
END

HMDB0039133
     RDKit          3D
4,8,12,15,19-Docosapentaenoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.1077    1.4093   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    0.3930   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627   -0.1570   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -0.0429    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -0.5952    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.2782    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -1.7845    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.4669    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.5196    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.5863    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.9365    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.2605    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    1.2674   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.8567   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -0.2435   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.5717   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -1.9979   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   -1.0551    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9962   -0.3572    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -0.3736   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595    1.0177   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287    1.9846    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807    2.4914    0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9576    2.3371    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    2.2833   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    1.7831   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029    1.0006   -2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953    0.8976   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068   -0.4255   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -0.6678   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268    0.4631    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.2382    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -1.3160    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.5323    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -2.0850    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.5169    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.9366    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.0288   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.0638   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    1.2094    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.7971    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.5216   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.0826    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.6664   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    2.1465    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.7215   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.1582   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.7927   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -2.3088   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.9871    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -2.1271   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.9385    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777    0.3274    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881   -1.1169   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0398   -0.5718    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    1.2990   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370    0.9468   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2811    3.3008    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 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
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,8,12,15,19-Docosapentaenoate	Generator
Clupadonic acid	HMDB
Clupanodonic acid (6ci)	HMDB
Docosa-4,8,12,15,19-pentaenoic acid	HMDB
Docosa-4,8,12,15,19-pentaenoate	Generator

Chemical Formula

C₂₂H₃₄O₂

Average Molecular Weight

330.5042

Monoisotopic Molecular Weight

330.255880332

IUPAC Name

docosa-4,8,12,15,19-pentaenoic acid

Traditional Name

docosa-4,8,12,15,19-pentaenoic acid

CAS Registry Number

2548-85-8

SMILES

CCC=CCCC=CCC=CCCC=CCCC=CCCC(O)=O

InChI Identifier

InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)

InChI Key

PIFPCDRPHCQLSJ-UHFFFAOYSA-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

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0039133)

Cellular substructure

Extracellular (HMDB: HMDB0039133)
Membrane (HMDB: HMDB0039133)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039133)

Source

Endogenous

Endogenous (HMDB: HMDB0039133)

Animal

Animal (HMDB: HMDB0039133)

Exogenous

Food

Food (HMDB: HMDB0039133)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039133)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039133)

Cellular process

Cell signaling (HMDB: HMDB0039133)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039133)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039133)

Nutrient

Nutrient (HMDB: HMDB0039133)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039133)

Emulsifier (HMDB: HMDB0039133)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	7.11	ALOGPS
logP	7.11	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.82	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	15	ChemAxon
Refractivity	110.27 m³·mol⁻¹	ChemAxon
Polarizability	41.55 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]+	191.283	31661259
DarkChem	[M-H]-	193.526	31661259
DeepCCS	[M+H]+	175.807	30932474
DeepCCS	[M-H]-	173.449	30932474
DeepCCS	[M-2H]-	206.524	30932474
DeepCCS	[M+Na]+	181.9	30932474
AllCCS	[M+H]+	189.9	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	186.0	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,8,12,15,19-Docosapentaenoic acid	CCC=CCCC=CCC=CCCC=CCCC=CCCC(O)=O	3614.5	Standard polar	33892256
4,8,12,15,19-Docosapentaenoic acid	CCC=CCCC=CCC=CCCC=CCCC=CCCC(O)=O	2359.2	Standard non polar	33892256
4,8,12,15,19-Docosapentaenoic acid	CCC=CCCC=CCC=CCCC=CCCC=CCCC(O)=O	2546.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,8,12,15,19-Docosapentaenoic acid,1TMS,isomer #1	CCC=CCCC=CCC=CCCC=CCCC=CCCC(=O)O[Si](C)(C)C	2575.0	Semi standard non polar	33892256
4,8,12,15,19-Docosapentaenoic acid,1TBDMS,isomer #1	CCC=CCCC=CCC=CCCC=CCCC=CCCC(=O)O[Si](C)(C)C(C)(C)C	2811.8	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 - 4,8,12,15,19-Docosapentaenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02tc-6970000000-68d79059595aac1e63e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-9563000000-59737a478e616d4a5cab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,8,12,15,19-Docosapentaenoic 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 - 4,8,12,15,19-Docosapentaenoic acid 10V, Positive-QTOF	splash10-01q9-0139000000-d76dd78d1daafa6b6fc8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 20V, Positive-QTOF	splash10-000i-3592000000-e3fe6bbd9650d0a50cde	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 40V, Positive-QTOF	splash10-0g4m-8970000000-ec47e92de6a5c9b938cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 10V, Negative-QTOF	splash10-004i-0019000000-b5b989f26ef55713fc9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 20V, Negative-QTOF	splash10-004r-2059000000-6834d92c000aa032c0b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 40V, Negative-QTOF	splash10-0a4l-9130000000-8283e4890d475f71d283	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 10V, Positive-QTOF	splash10-03e9-1339000000-bad7c2c683e195e4fadb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 20V, Positive-QTOF	splash10-029t-5932000000-793d7989b051cd448833	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 40V, Positive-QTOF	splash10-015c-8900000000-4add156b61b1b16857f7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 10V, Negative-QTOF	splash10-004i-0009000000-f4bd181f937819513660	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 20V, Negative-QTOF	splash10-01t9-1119000000-3abe77f7d58d95653ad6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8,12,15,19-Docosapentaenoic acid 40V, Negative-QTOF	splash10-0596-9121000000-d6c16a992c8f0d171175	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018651

KNApSAcK ID

Not Available

Chemspider ID

21159666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4,8,12,15,19-Docosapentaenoic acid (HMDB0039133)

MOL for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

3D MOL for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

3D SDF for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

3D-SDF for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

PDB for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

3D PDB for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

SMILES for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

INCHI for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

Structure for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

3D Structure for HMDB0039133 (4,8,12,15,19-Docosapentaenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra