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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:49 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002345

Secondary Accession Numbers

HMDB02345

Metabolite Identification

Common Name

Heneicosanoic acid

Description

Henicosanoic acid, also known as N-heneicosanoate or 21:0,is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate. Heneicosanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Heneicosanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heneicosanoic acid is a potentially toxic compound.

Structure

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

HMDB0002345
     RDKit          3D
Heneicosanoic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -9.2266    1.0973   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272    2.3743   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394    2.0172   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564    1.3847    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    1.0401    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    0.0716    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -0.2925    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.2545   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -1.7109   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -2.3823    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -3.0655    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.3141    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.8486   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -1.1342   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.0412    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    0.8393    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -0.0704    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    0.6312    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743    1.1511   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    1.8378   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958    0.9776    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4041   -0.2551    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    1.5456    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5699    0.9451    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726    0.2358   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0917    1.0793   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5613    2.7049   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6845    3.1410    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817    2.9618   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7696    1.2943   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687    2.1087    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515    0.4633    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.9817    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.6454    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568   -0.8936    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.4973   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.6035    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.8219    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.8059   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.1767   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.7062   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.2883   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -3.1135    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.5955    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -3.9845   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -3.5497    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -2.9513    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.4354    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -2.7504   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.2065   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.9010   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.8968   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.6860   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.3477    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.6959    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.2022   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -0.4142    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -0.9206   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   -0.1300    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.4333    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.7992   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    0.2936   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    2.2997   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    2.7208    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1685    1.4161    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END

  Mrv1652309272007472D          

 23 22  0  0  0  0            999 V2000
10000.205810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.920910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.635810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.353210001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.066910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.782610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.498410001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.212010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.927710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.643510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.357210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.073010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.786610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.502310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.490910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.775910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.061110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.346110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.631010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.916110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.201210001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.486310001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.201210002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  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  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
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002345

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

> <INCHI_KEY>
CKDDRHZIAZRDBW-UHFFFAOYSA-N

> <FORMULA>
C21H42O2

> <MOLECULAR_WEIGHT>
326.557

> <EXACT_MASS>
326.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.09284100444182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosanoic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
8.479426102666666

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
100.08859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heneicosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002345
     RDKit          3D
Heneicosanoic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -9.2266    1.0973   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272    2.3743   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394    2.0172   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564    1.3847    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    1.0401    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    0.0716    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -0.2925    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.2545   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -1.7109   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -2.3823    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -3.0655    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.3141    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.8486   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -1.1342   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.0412    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    0.8393    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -0.0704    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    0.6312    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743    1.1511   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    1.8378   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958    0.9776    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4041   -0.2551    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    1.5456    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5699    0.9451    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726    0.2358   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0917    1.0793   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5613    2.7049   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6845    3.1410    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817    2.9618   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7696    1.2943   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687    2.1087    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515    0.4633    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.9817    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.6454    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568   -0.8936    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.4973   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.6035    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.8219    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.8059   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.1767   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.7062   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.2883   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -3.1135    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.5955    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -3.9845   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -3.5497    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -2.9513    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.4354    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -2.7504   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.2065   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.9010   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.8968   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.6860   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.3477    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.6959    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.2022   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -0.4142    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -0.9206   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   -0.1300    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.4333    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.7992   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    0.2936   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    2.2997   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    2.7208    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1685    1.4161    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.0518669.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.3868670.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.7208669.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.0598670.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8672.3918669.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8673.7288670.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8675.0648669.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8676.3968670.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8677.7328669.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8679.0688670.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8680.4008669.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8681.7368670.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8683.0688669.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8684.4048670.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.7168670.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8664.3828669.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.0478670.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8661.7138669.244   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8660.3788670.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8659.0438669.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8657.7098670.012   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8656.3748669.244   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8657.7098671.554   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
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                                                            
CONECT   15    1   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   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0002345
HETATM    1  C1  UNL     1      -9.227   1.097  -0.196  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.427   2.374  -0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.939   2.017  -0.215  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.656   1.385   1.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.204   1.040   1.244  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.819   0.072   0.162  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.320  -0.293   0.279  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.069  -1.254  -0.848  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.598  -1.711  -0.909  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.277  -2.382   0.356  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.007  -3.066   0.584  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.248  -2.314   0.469  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.616  -1.849  -0.890  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.976  -1.134  -0.843  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.876   0.041   0.063  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.192   0.839   0.111  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.262  -0.070   0.613  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.609   0.631   0.711  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.074   1.151  -0.604  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.397   1.838  -0.451  1.00  0.00           C  
HETATM   21  C21 UNL     1       9.496   0.978   0.023  1.00  0.00           C  
HETATM   22  O1  UNL     1       9.404  -0.255   0.243  1.00  0.00           O  
HETATM   23  O2  UNL     1      10.764   1.546   0.261  1.00  0.00           O  
HETATM   24  H1  UNL     1      -9.570   0.945   0.861  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.573   0.236  -0.474  1.00  0.00           H  
HETATM   26  H3  UNL     1     -10.092   1.079  -0.868  1.00  0.00           H  
HETATM   27  H4  UNL     1      -8.561   2.705  -1.400  1.00  0.00           H  
HETATM   28  H5  UNL     1      -8.684   3.141   0.393  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.382   2.962  -0.344  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.770   1.294  -1.053  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.969   2.109   1.908  1.00  0.00           H  
HETATM   32  H9  UNL     1      -7.251   0.463   1.265  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.616   1.982   1.036  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.922   0.645   2.230  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.357  -0.894   0.223  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.914   0.497  -0.850  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.702   0.603   0.239  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.225  -0.822   1.264  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.375  -0.806  -1.808  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.658  -2.177  -0.641  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.084  -0.706  -0.986  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.494  -2.288  -1.836  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.119  -3.114   0.642  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.437  -1.596   1.195  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.105  -3.984  -0.105  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.008  -3.550   1.626  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.083  -2.951   0.903  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.230  -1.435   1.187  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.838  -2.750  -1.547  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.877  -1.207  -1.372  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.667  -1.901  -0.432  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.341  -0.897  -1.854  1.00  0.00           H  
HETATM   53  H30 UNL     1       2.024   0.686  -0.194  1.00  0.00           H  
HETATM   54  H31 UNL     1       2.800  -0.348   1.129  1.00  0.00           H  
HETATM   55  H32 UNL     1       3.992   1.696   0.761  1.00  0.00           H  
HETATM   56  H33 UNL     1       4.373   1.202  -0.914  1.00  0.00           H  
HETATM   57  H34 UNL     1       4.993  -0.414   1.632  1.00  0.00           H  
HETATM   58  H35 UNL     1       5.375  -0.921  -0.096  1.00  0.00           H  
HETATM   59  H36 UNL     1       7.313  -0.130   1.084  1.00  0.00           H  
HETATM   60  H37 UNL     1       6.577   1.433   1.478  1.00  0.00           H  
HETATM   61  H38 UNL     1       6.321   1.799  -1.101  1.00  0.00           H  
HETATM   62  H39 UNL     1       7.240   0.294  -1.296  1.00  0.00           H  
HETATM   63  H40 UNL     1       8.735   2.300  -1.427  1.00  0.00           H  
HETATM   64  H41 UNL     1       8.321   2.721   0.253  1.00  0.00           H  
HETATM   65  H42 UNL     1      11.169   1.416   1.184  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   22   23
CONECT   23   65
END

HMDB0002345
     RDKit          3D
Heneicosanoic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -9.2266    1.0973   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272    2.3743   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394    2.0172   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564    1.3847    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    1.0401    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    0.0716    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -0.2925    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.2545   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -1.7109   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -2.3823    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -3.0655    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.3141    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.8486   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -1.1342   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.0412    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    0.8393    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -0.0704    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    0.6312    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743    1.1511   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    1.8378   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958    0.9776    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4041   -0.2551    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    1.5456    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5699    0.9451    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726    0.2358   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0917    1.0793   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5613    2.7049   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6845    3.1410    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817    2.9618   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7696    1.2943   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687    2.1087    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515    0.4633    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.9817    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.6454    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568   -0.8936    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.4973   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.6035    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.8219    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.8059   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.1767   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.7062   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.2883   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -3.1135    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.5955    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -3.9845   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -3.5497    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -2.9513    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.4354    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -2.7504   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.2065   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.9010   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.8968   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.6860   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.3477    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.6959    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.2022   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -0.4142    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -0.9206   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   -0.1300    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.4333    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.7992   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    0.2936   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    2.2997   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    2.7208    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1685    1.4161    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21:0	ChEBI
C21:0	ChEBI
Heneicosansaeure	ChEBI
Heneicosylic acid	ChEBI
N-Heneicosanoic acid	ChEBI
N-Heneicosylic acid	ChEBI
N-Henicosanoic acid	ChEBI
Heneicosylate	Generator
N-Heneicosanoate	Generator
N-Heneicosylate	Generator
N-Henicosanoate	Generator
Heneicosanoate	Generator
Heneicosanate	HMDB
Heneicosanic acid	HMDB
Henicosanoate	HMDB
Henicosanoic acid	HMDB
Heneicosanoic acid	ChEBI
FA(21:0)	PhytoBank

Chemical Formula

C₂₁H₄₂O₂

Average Molecular Weight

326.557

Monoisotopic Molecular Weight

326.318480588

IUPAC Name

henicosanoic acid

Traditional Name

heneicosanoic acid

CAS Registry Number

2363-71-5

SMILES

CCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

InChI Key

CKDDRHZIAZRDBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain 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

long-chain fatty acid (CHEBI:39248 )
straight-chain saturated fatty acid (CHEBI:39248 )
Straight chain fatty acids (LMFA01010021 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0002345)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002345)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002345)

Source

Endogenous

Endogenous (HMDB: HMDB0002345)

Plant

Plant (HMDB: HMDB0002345)

Animal

Animal (HMDB: HMDB0002345)

Exogenous

Food

Food (HMDB: HMDB0002345)

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)

Fruit

Other fruit

Date (FooDB: FOOD00135)

Pome

Pomes (FooDB: FOOD00856)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Nut

Black walnut (FooDB: FOOD00093)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0002345)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002345)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002345)

Lipid metabolism pathway (HMDB: HMDB0002345)

Cellular process

Cell signaling (HMDB: HMDB0002345)

Biochemical process

Lipid transport (HMDB: HMDB0002345)

Role

Biological role

Energy source (HMDB: HMDB0002345)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002345)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	74 - 76 °C	Not Available
Boiling Point	384.30 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00019 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.810 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.0e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	8.48	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.95	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	19	ChemAxon
Refractivity	100.09 m³·mol⁻¹	ChemAxon
Polarizability	45.09 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]+	187.959	31661259
DarkChem	[M-H]-	189.014	31661259
DeepCCS	[M+H]+	184.887	30932474
DeepCCS	[M-H]-	180.868	30932474
DeepCCS	[M-2H]-	218.103	30932474
DeepCCS	[M+Na]+	194.007	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.0	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.7	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heneicosanoic acid	CCCCCCCCCCCCCCCCCCCCC(O)=O	3499.7	Standard polar	33892256
Heneicosanoic acid	CCCCCCCCCCCCCCCCCCCCC(O)=O	2408.4	Standard non polar	33892256
Heneicosanoic acid	CCCCCCCCCCCCCCCCCCCCC(O)=O	2467.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heneicosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2539.2	Semi standard non polar	33892256
Heneicosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2795.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heneicosanoic acid GC-MS (1 TMS)	splash10-0159-2900000000-d29fc7eb4fea54b3bffe	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heneicosanoic acid GC-MS (Non-derivatized)	splash10-0159-2900000000-d29fc7eb4fea54b3bffe	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heneicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9680000000-c0721d1f1430583b0cfe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heneicosanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00gr-9551000000-56b944394c02259484e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heneicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heneicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05dl-9201000000-365f2ad065e0036dda86	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-004i-0009000000-76ddc619babd8e5695ce	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-004i-0009000000-673b532d7cf4b18b12a9	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-001i-0090000000-c40174e878425a9d0507	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 40V, Negative-QTOF	splash10-001i-0090000000-55efcdc9c7bfd521ef5a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-001i-0090000000-55efcdc9c7bfd521ef5a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 20V, Negative-QTOF	splash10-001i-0090000000-55efcdc9c7bfd521ef5a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 30V, Negative-QTOF	splash10-001i-0090000000-55efcdc9c7bfd521ef5a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 40V, Negative-QTOF	splash10-004i-0009000000-de3d68bcc91dd21e1b82	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-004i-0009000000-b460efbbb047c9d921a0	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 20V, Negative-QTOF	splash10-004i-0009000000-50c83801cda9cc618562	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid ESI-TOF 30V, Negative-QTOF	splash10-004i-0009000000-692538bbbc86d3d2a008	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid Linear Ion Trap , negative-QTOF	splash10-001i-0912000000-73d16aa01cbd339c9d92	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0009000000-de3d68bcc91dd21e1b82	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0009000000-b460efbbb047c9d921a0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0009000000-50c83801cda9cc618562	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid LC-ESI-TOF , negative-QTOF	splash10-004i-0009000000-692538bbbc86d3d2a008	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid Linear Ion Trap , positive-QTOF	splash10-0973-0691000000-216228016fee98acf869	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid 30V, Positive-QTOF	splash10-004i-0009000000-400faab343cdd1639a7c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heneicosanoic acid 40V, Positive-QTOF	splash10-004i-0009000000-de3d68bcc91dd21e1b82	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosanoic acid 10V, Positive-QTOF	splash10-0a4i-0029000000-8ed29c4b9b431c1b2551	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosanoic acid 20V, Positive-QTOF	splash10-0arr-2493000000-28f328152d5c63740471	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosanoic acid 40V, Positive-QTOF	splash10-05mo-6970000000-ea3835b108a78f89fab7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosanoic acid 10V, Negative-QTOF	splash10-004i-0019000000-7ddcca4730bc179bc0c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosanoic acid 20V, Negative-QTOF	splash10-057i-1039000000-18ffc404f0bfd0d60921	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heneicosanoic acid 40V, Negative-QTOF	splash10-0a4l-9130000000-d9a208c7e92c239a22b4	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

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

FDB002742

KNApSAcK ID

C00053301

Chemspider ID

16012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heneicosylic acid

METLIN ID

4208

PubChem Compound

16898

PDB ID

Not Available

ChEBI ID

39248

Food Biomarker Ontology

Not Available

VMH ID

M02053

MarkerDB ID

Not Available

Good Scents ID

rw1249221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Moser AB, Jones DS, Raymond GV, Moser HW: Plasma and red blood cell fatty acids in peroxisomal disorders. Neurochem Res. 1999 Feb;24(2):187-97. [PubMed:9972864 ]
Mosley EE, Wright AL, McGuire MK, McGuire MA: trans Fatty acids in milk produced by women in the United States. Am J Clin Nutr. 2005 Dec;82(6):1292-7. [PubMed:16332663 ]
Torres AG, Ney JG, Meneses F, Trugo NM: Polyunsaturated fatty acids and conjugated linoleic acid isomers in breast milk are associated with plasma non-esterified and erythrocyte membrane fatty acid composition in lactating women. Br J Nutr. 2006 Mar;95(3):517-24. [PubMed:16512938 ]
Sarma AV, Powell GL, LaBerge M: Phospholipid composition of articular cartilage boundary lubricant. J Orthop Res. 2001 Jul;19(4):671-6. [PubMed:11518278 ]

Showing metabocard for Heneicosanoic acid (HMDB0002345)

MOL for HMDB0002345 (Heneicosanoic acid)

3D MOL for HMDB0002345 (Heneicosanoic acid)

3D SDF for HMDB0002345 (Heneicosanoic acid)

3D-SDF for HMDB0002345 (Heneicosanoic acid)

PDB for HMDB0002345 (Heneicosanoic acid)

3D PDB for HMDB0002345 (Heneicosanoic acid)

SMILES for HMDB0002345 (Heneicosanoic acid)

INCHI for HMDB0002345 (Heneicosanoic acid)

Structure for HMDB0002345 (Heneicosanoic acid)

3D Structure for HMDB0002345 (Heneicosanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra