NP-MRD: Showing NP-Card for octadecanoyl tetracosanoate (NP0325487)

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Record Information

Version

2.0

Created at

2022-09-12 06:16:35 UTC

Updated at

2022-09-12 06:16:35 UTC

NP-MRD ID

NP0325487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

octadecanoyl tetracosanoate

Description

Tetracosanoyl octadecanoate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. octadecanoyl tetracosanoate is found in Hellenia speciosa. Based on a literature review very few articles have been published on tetracosanoyl octadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208162D          

 45 44  0  0  0  0            999 V2000
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

127126  0  0  0  0  0  0  0  0999 V2000
  -16.7143   -1.0346    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0082   -0.2422    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1139    1.2345    1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4394    2.0931    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9525    1.8005    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2066    2.0236    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7569    1.7958    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1738    0.4502    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -0.2883    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0035    0.4099   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534    0.7355   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6358   -0.4635   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    0.0860   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -0.9700   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085   -1.7285    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8976    0.0813   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.6259   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.2324   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.2240   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3354    0.2775    2.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6157    0.5982    4.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8739   -0.3347    5.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2248    0.3146    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2131    1.8375    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3543    1.2139    4.4082 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
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  0
 20 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  0
 22 90  1  0
 23 91  1  0
 23 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 44124  1  0
 45125  1  0
 45126  1  0
 45127  1  0
M  END


  Mrv1652309122208162D          

 45 44  0  0  0  0            999 V2000
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-42(44)45-41(43)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

> <INCHI_KEY>
CFWUIAKTVNPVSR-UHFFFAOYSA-N

> <FORMULA>
C42H82O3

> <MOLECULAR_WEIGHT>
635.115

> <EXACT_MASS>
634.6263965

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.49108975673602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanoyl tetracosanoate

> <JCHEM_LOGP>
17.093024215666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.985100251494444

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
196.97179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
octadecanoyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      44.866  27.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      47.534  27.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.867  26.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.201  27.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      51.535  26.674   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.868  27.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      54.202  26.674   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      55.536  27.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      56.869  26.674   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      58.203  27.444   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      59.537  26.674   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      60.870  27.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      62.204  26.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      63.538  27.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      64.872  26.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      66.205  27.444   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      67.539  26.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      68.873  27.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      70.206  26.674   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      71.540  27.444   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      72.874  26.674   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      74.207  27.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      75.541  26.674   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      75.541  25.134   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      76.875  27.444   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      78.208  26.674   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      78.208  25.134   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      79.542  27.444   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      80.876  26.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      82.209  27.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      83.543  26.674   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      84.877  27.444   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      86.210  26.674   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      87.544  27.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      88.878  26.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      90.211  27.444   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      91.545  26.674   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      92.879  27.444   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      94.212  26.674   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      95.546  27.444   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      96.880  26.674   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      98.213  27.444   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      99.547  26.674   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     100.881  27.444   0.000  0.00  0.00           C+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   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
Tetracosanoyl octadecanoic acid	Generator

Chemical Formula

C₄₂H₈₂O₃

Average Mass

635.1150 Da

Monoisotopic Mass

634.62640 Da

IUPAC Name

octadecanoyl tetracosanoate

Traditional Name

octadecanoyl tetracosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H82O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-42(44)45-41(43)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

InChI Key

CFWUIAKTVNPVSR-UHFFFAOYSA-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
Hellenia speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	17.09	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	196.97 m³·mol⁻¹	ChemAxon
Polarizability	89.49 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88358956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for octadecanoyl tetracosanoate (NP0325487)

MOL for NP0325487 (octadecanoyl tetracosanoate)

3D MOL for NP0325487 (octadecanoyl tetracosanoate)

3D SDF for NP0325487 (octadecanoyl tetracosanoate)

3D-SDF for NP0325487 (octadecanoyl tetracosanoate)

PDB for NP0325487 (octadecanoyl tetracosanoate)

3D PDB for NP0325487 (octadecanoyl tetracosanoate)

SMILES for NP0325487 (octadecanoyl tetracosanoate)

INCHI for NP0325487 (octadecanoyl tetracosanoate)

Structure for NP0325487 (octadecanoyl tetracosanoate)

3D Structure for NP0325487 (octadecanoyl tetracosanoate)