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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:26:29 UTC

Update Date

2021-09-24 08:26:29 UTC

HMDB ID

HMDB0304261

Secondary Accession Numbers

None

Metabolite Identification

Common Name

all-cis-7,10,13,16,19-docosapentaenoate

Description

All-cis-7,10,13,16,19-docosapentaenoate, also known as N-3 docosapentaenoic acid or c22:5(omega-3)(1-), is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. All-cis-7,10,13,16,19-docosapentaenoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). All-cis-7,10,13,16,19-docosapentaenoate can be found in a number of food items such as grapefruit/pummelo hybrid, chia, capers, and muscadine grape, which makes all-cis-7,10,13,16,19-docosapentaenoate a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1652309242110272D          

 34 33  0  0  0  0            999 V2000
   -1.0974    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    6.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  4  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  CHG  1  33  -1
M  END

HMDB0304261
     RDKit          3D
all-cis-7,10,13,16,19-docosapentaenoate
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.8347   -1.3587    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.3331    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943    0.9120    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297    1.4252    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    0.8684   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    1.8410   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.5840   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.3153   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.6770    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    0.5116    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.0617   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.9040   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.7844   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.4265   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -1.0388   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -1.2017   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.7744   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -1.9064   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   -1.6520    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156   -0.6970    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    0.7294    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    1.3397    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    0.6972    2.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    2.6880    1.5438 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7689   -1.1370    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -2.3653    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286   -1.2285    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.1809    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -0.7509    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0859    1.4221    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881    2.3659    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    0.8014   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203   -0.1383   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    2.8420   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    2.3961   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.1282   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.4638   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.1277    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.8271    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.0083   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -0.3546   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.8500   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    1.6095   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.1430   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.1614   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -1.3756   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -1.6724   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.2010   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.0191   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -2.7697    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -2.3290   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -1.4252    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -2.6892    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466   -0.7779    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690   -1.0877    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    1.2668    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    1.0720   -0.2050 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  3
 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  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
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
M  CHG  1  24  -1
M  END

  Mrv1652309242110272D          

 34 33  0  0  0  0            999 V2000
   -1.0974    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    6.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  4  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  CHG  1  33  -1
M  END
> <DATABASE_ID>
HMDB0304261

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC([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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9?,13-12-,16-15-

> <INCHI_KEY>
YUFFSWGQGVEMMI-AVVVFXBPSA-M

> <FORMULA>
C22H33O2

> <MOLECULAR_WEIGHT>
329.505

> <EXACT_MASS>
329.248603883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.043912207107724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
121.1097

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304261
     RDKit          3D
all-cis-7,10,13,16,19-docosapentaenoate
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.8347   -1.3587    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.3331    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943    0.9120    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297    1.4252    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    0.8684   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    1.8410   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.5840   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.3153   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.6770    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    0.5116    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.0617   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.9040   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.7844   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.4265   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -1.0388   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -1.2017   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.7744   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -1.9064   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   -1.6520    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156   -0.6970    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    0.7294    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    1.3397    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    0.6972    2.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    2.6880    1.5438 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7689   -1.1370    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -2.3653    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286   -1.2285    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.1809    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -0.7509    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0859    1.4221    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881    2.3659    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    0.8014   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203   -0.1383   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    2.8420   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    2.3961   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.1282   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.4638   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.1277    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.8271    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.0083   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -0.3546   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.8500   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    1.6095   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.1430   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.1614   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -1.3756   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -1.6724   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.2010   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.0191   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -2.7697    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -2.3290   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -1.4252    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -2.6892    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466   -0.7779    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690   -1.0877    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    1.2668    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    1.0720   -0.2050 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  3
 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  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
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
M  CHG  1  24  -1
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  H   UNK     0      -2.048  14.217   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.048  12.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.715  11.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.619  12.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.382  11.907   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -4.716  12.677   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -3.382  10.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.716   9.597   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -6.049  10.367   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -4.716   8.057   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -6.049   7.287   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -3.382   7.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -2.048   9.597   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -0.715   7.287   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -0.715   5.747   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       0.619   8.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       3.286   8.057   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       3.286   4.977   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.715   2.667   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.953   1.127   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0304261
HETATM    1  C1  UNL     1      -7.835  -1.359   2.182  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.809  -0.333   1.726  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.494   0.912   1.369  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.430   1.425   0.168  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.693   0.868  -0.984  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.675   1.841  -1.426  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.406   1.584  -1.432  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.734   0.315  -1.016  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.825   0.677   0.088  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.545   0.512   0.081  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.709  -0.062  -0.999  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.299   0.904  -1.480  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.602   0.784  -1.469  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.270  -0.426  -0.931  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.074  -1.039  -2.025  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.355  -1.202  -1.984  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.162  -0.774  -0.803  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.858  -1.906  -0.155  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.605  -1.652   1.078  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.716  -0.697   1.058  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.469   0.729   0.783  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.524   1.340   1.766  1.00  0.00           C  
HETATM   23  O1  UNL     1       6.044   0.697   2.723  1.00  0.00           O  
HETATM   24  O2  UNL     1       6.210   2.688   1.544  1.00  0.00           O1-
HETATM   25  H1  UNL     1      -8.769  -1.137   1.630  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.440  -2.365   1.972  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.029  -1.228   3.272  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.133  -0.181   2.612  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.256  -0.751   0.894  1.00  0.00           H  
HETATM   30  H6  UNL     1      -8.086   1.422   2.166  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.988   2.366   0.025  1.00  0.00           H  
HETATM   32  H8  UNL     1      -7.419   0.801  -1.875  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.320  -0.138  -0.877  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.012   2.842  -1.769  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.738   2.396  -1.787  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.165  -0.128  -1.840  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.465  -0.464  -0.706  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.330   1.128   0.984  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.974   0.827   0.981  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.329  -1.008  -0.626  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.330  -0.355  -1.903  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.119   1.850  -1.903  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.206   1.609  -1.871  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.469  -1.143  -0.605  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.879  -0.161  -0.063  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.525  -1.376  -2.935  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.875  -1.672  -2.846  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.021  -0.201  -1.355  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.704  -0.019  -0.214  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.153  -2.770   0.059  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.578  -2.329  -0.945  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.868  -1.425   1.919  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.048  -2.689   1.377  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.247  -0.778   2.080  1.00  0.00           H  
HETATM   55  H31 UNL     1       8.569  -1.088   0.383  1.00  0.00           H  
HETATM   56  H32 UNL     1       8.503   1.267   0.964  1.00  0.00           H  
HETATM   57  H33 UNL     1       7.227   1.072  -0.205  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    7   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   44   45
CONECT   15   16   16   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   23   24
END

HMDB0304261
     RDKit          3D
all-cis-7,10,13,16,19-docosapentaenoate
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.8347   -1.3587    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.3331    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943    0.9120    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297    1.4252    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    0.8684   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    1.8410   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.5840   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.3153   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.6770    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    0.5116    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.0617   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.9040   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.7844   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.4265   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -1.0388   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -1.2017   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.7744   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -1.9064   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   -1.6520    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156   -0.6970    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    0.7294    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    1.3397    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    0.6972    2.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    2.6880    1.5438 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7689   -1.1370    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -2.3653    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286   -1.2285    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.1809    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -0.7509    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0859    1.4221    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881    2.3659    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    0.8014   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203   -0.1383   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    2.8420   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    2.3961   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.1282   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.4638   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.1277    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.8271    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.0083   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -0.3546   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.8500   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    1.6095   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.1430   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.1614   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -1.3756   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -1.6724   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.2010   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.0191   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -2.7697    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -2.3290   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -1.4252    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -2.6892    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466   -0.7779    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690   -1.0877    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    1.2668    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    1.0720   -0.2050 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  3
 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  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
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
M  CHG  1  24  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
all-cis-7,10,13,16,19-Docosapentaenoic acid	Generator
(7Z,10Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid	HMDB

Chemical Formula

C₂₂H₃₃O₂

Average Molecular Weight

329.505

Monoisotopic Molecular Weight

329.248603883

IUPAC Name

(7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

Traditional Name

(7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC([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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9?,13-12-,16-15-

InChI Key

YUFFSWGQGVEMMI-AVVVFXBPSA-M

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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304261)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.98	ALOGPS
logP	7.11	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	121.11 m³·mol⁻¹	ChemAxon
Polarizability	40.04 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
AllCCS	[M+H]+	189.249	32859911
AllCCS	[M+H-H2O]+	186.38	32859911
AllCCS	[M+Na]+	192.668	32859911
AllCCS	[M+NH4]+	191.905	32859911
AllCCS	[M-H]-	188.937	32859911
AllCCS	[M+Na-2H]-	190.96	32859911
AllCCS	[M+HCOO]-	193.343	32859911
DeepCCS	[M+H]+	195.693	30932474
DeepCCS	[M-H]-	193.868	30932474
DeepCCS	[M-2H]-	227.11	30932474
DeepCCS	[M+Na]+	201.299	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for all-cis-7,10,13,16,19-docosapentaenoate (HMDB0304261)

MOL for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

3D MOL for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

3D SDF for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

3D-SDF for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

PDB for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

3D PDB for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

SMILES for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

INCHI for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

Structure for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

3D Structure for HMDB0304261 (all-cis-7,10,13,16,19-docosapentaenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices