NP-MRD: Showing NP-Card for hexacos-2t-ensaeure (NP0178718)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 16:46:02 UTC

Updated at

2022-09-03 16:46:02 UTC

NP-MRD ID

NP0178718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hexacos-2t-ensaeure

Description

Trans-2-hexacosenoic acid, also known as 26:1, N-24 trans or (e)-hexacos-2-enoic acid, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. hexacos-2t-ensaeure is found in Callyspongia fallax. hexacos-2t-ensaeure was first documented in 1973 (PMID: 4351782). Based on a literature review very few articles have been published on trans-2-hexacosenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218462D          

 28 27  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    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
  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
 14 15  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   -9.4574   -2.8519    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9275   -3.0962   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5270   -2.4789   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -1.0064   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -0.2651   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -0.8271    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -0.0370    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.6467    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.1730    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    1.1909    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    2.3435    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    2.3242   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    2.2951   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    3.4604    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    3.5673    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    3.6702   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    2.6799   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    1.2735   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    0.8464   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    1.2378    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    0.7072    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -0.7820    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324   -1.1803    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -2.6781    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -3.4806    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793   -4.9189    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858   -5.4065    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -5.7485    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2241   -3.6211    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6546   -2.9345    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9622   -1.8660    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -4.1936   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5737   -2.6553   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1176   -2.6887   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589   -2.9725   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4183   -0.5613   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1224   -0.9200    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352   -0.2705   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676    0.7889   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -1.8966    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -0.7343    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.2214   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    0.9947    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.7126    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -1.7566    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -0.4118    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.9421    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    1.2251    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    1.4234    3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    3.2755    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    2.5361    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    1.4619   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    3.2372   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    2.1428   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    1.3761    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    4.3769   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    3.5847    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    2.8620    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    4.5566    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    4.0582   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    4.6723   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    3.0423   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.8118   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7391   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.6746   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -0.2510   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    1.3568   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    0.8492    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    2.3280    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    1.1108   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    1.0764    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.2038   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -1.2642    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912   -0.8563    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846   -0.7390    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0147   -3.1433    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.0576    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -6.7063   -0.2262 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  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 28 78  1  0
M  END


  Mrv1652309032218462D          

 28 27  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    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
  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
 14 15  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+

> <INCHI_KEY>
HMFPLNNQWZGXAH-OCOZRVBESA-N

> <FORMULA>
C26H50O2

> <MOLECULAR_WEIGHT>
394.684

> <EXACT_MASS>
394.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.803385306956365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hexacos-2-enoic acid

> <JCHEM_LOGP>
10.700092917333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
124.18689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexacos-2t-ensaeure

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      53.775  15.647   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      55.108  13.337   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Value	Source
(e)-2-Hexacosenoic acid	ChEBI
(e)-Hexacos-2-enoic acid	ChEBI
26:1, N-24 trans	ChEBI
C26:1, N-24 trans	ChEBI
Hexacos-2t-enoic acid	ChEBI
Hexacos-2t-ensaeure	ChEBI
trans-2-Hexacosensaeure	ChEBI
trans-Hexacos-2-enoic acid	ChEBI
(e)-2-Hexacosenoate	Generator
(e)-Hexacos-2-enoate	Generator
Hexacos-2t-enoate	Generator
trans-Hexacos-2-enoate	Generator
trans-2-Hexacosenoate	Generator
1-Hexacosenoic acid	MeSH

Chemical Formula

C₂₆H₅₀O₂

Average Mass

394.6840 Da

Monoisotopic Mass

394.38108 Da

IUPAC Name

(2E)-hexacos-2-enoic acid

Traditional Name

hexacos-2t-ensaeure

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O

InChI Identifier

InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+

InChI Key

HMFPLNNQWZGXAH-OCOZRVBESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Callyspongia fallax	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hexacosenoic acid (CHEBI:52984 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.7	ChemAxon
pKa (Strongest Acidic)	5.03	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	23	ChemAxon
Refractivity	124.19 m³·mol⁻¹	ChemAxon
Polarizability	54.8 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4945634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441476

PDB ID

Not Available

ChEBI ID

52984

Good Scents ID

Not Available

References

General References

Hoshi M, Kishimoto Y, Hignite C: 2,3-Erythro-dihydroxyhexacosanoic acid and homologs: isolation from yeast cerebrin phosphate and determination of their structures. J Lipid Res. 1973 Jul;14(4):406-14. [PubMed:4351782 ]
LOTUS database [Link]

Showing NP-Card for hexacos-2t-ensaeure (NP0178718)

MOL for NP0178718 (hexacos-2t-ensaeure)

3D MOL for NP0178718 (hexacos-2t-ensaeure)

3D SDF for NP0178718 (hexacos-2t-ensaeure)

3D-SDF for NP0178718 (hexacos-2t-ensaeure)

PDB for NP0178718 (hexacos-2t-ensaeure)

3D PDB for NP0178718 (hexacos-2t-ensaeure)

SMILES for NP0178718 (hexacos-2t-ensaeure)

INCHI for NP0178718 (hexacos-2t-ensaeure)

Structure for NP0178718 (hexacos-2t-ensaeure)

3D Structure for NP0178718 (hexacos-2t-ensaeure)