NP-MRD: Showing NP-Card for Heneicosanoic acid (NP0000277)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2006-05-22 14:17:49 UTC

Updated at

2024-04-19 09:49:54 UTC

NP-MRD ID

NP0000277

Secondary Accession Numbers

None

Natural Product 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>
NP0000277

> <DATABASE_NAME>
NP-MRD

> <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 NMR Assignments

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
FA(21:0)	HMDB
Heneicosanoic acid	ChEBI

Chemical Formula

C₂₁H₄₂O₂

Average Mass

326.5570 Da

Monoisotopic Mass

326.31848 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-29	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.133705802 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.133705802 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allamanda cathartica	LOTUS Database	35616633
Aloe africana	LOTUS Database	35616633
Amphimedon compressa	LOTUS Database	35616633
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Antirrhinum majus	LOTUS Database	35616633
Aplysina fistularis	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Callyspongia fallax	LOTUS Database	35616633
Capra aegagrus hircus	FooDB	FooDB
Cecropia pachystachya	LOTUS Database	35616633
Cervicornia cuspidifera	LOTUS Database	35616633
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Elaeagnus angustifolia	LOTUS Database	35616633
Equus caballus	FooDB	FooDB
Erylus formosus	LOTUS Database	35616633
Gallus gallus	FooDB	FooDB
Hoya cinnamomifolia	LOTUS Database	35616633
Juglans nigra L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Myrmekioderma rea	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Olea europaea	KNApSAcK Database	22123792
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pinus radiata	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Populus tremuloides	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Rosa roxburghii	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Taraxacum officinale	LOTUS Database	35616633
Viburnum opulus	LOTUS Database	35616633

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 )

Physical Properties

State

Solid

Experimental 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

Predicted 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

External Links

HMDB ID

HMDB0002345

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1249221

References

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 ]
Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]

Showing NP-Card for Heneicosanoic acid (NP0000277)

MOL for NP0000277 (Heneicosanoic acid)

3D MOL for NP0000277 (Heneicosanoic acid)

3D SDF for NP0000277 (Heneicosanoic acid)

3D-SDF for NP0000277 (Heneicosanoic acid)

PDB for NP0000277 (Heneicosanoic acid)

3D PDB for NP0000277 (Heneicosanoic acid)

SMILES for NP0000277 (Heneicosanoic acid)

INCHI for NP0000277 (Heneicosanoic acid)

Structure for NP0000277 (Heneicosanoic acid)

3D Structure for NP0000277 (Heneicosanoic acid)