NP-MRD: Showing NP-Card for octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate (NP0235891)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 18:39:04 UTC

Updated at

2022-09-06 18:39:04 UTC

NP-MRD ID

NP0235891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate

Description

Tyrosyl stearate belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate is found in Sideritis pungens. Based on a literature review very few articles have been published on tyrosyl stearate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220392D          

 32 32  0  0  1  0            999 V2000
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
M  END

     RDKit          3D

 77 77  0  0  0  0  0  0  0  0999 V2000
   -8.6130   -3.6800    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5966   -2.7854    1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949   -1.3991    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1544   -0.4438    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708    0.9358    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4112    0.9048    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738    2.2724    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    2.1830    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    1.2487   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    1.1787   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    0.7064   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.6025   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.9122   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    2.0346   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    1.3092   -3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -0.1684   -3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.7857   -2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238   -0.4430   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    0.1508   -3.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -0.7569   -1.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441   -0.4323   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    0.1629   -2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -0.7639   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4101   -0.3119   -1.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927   -0.0089    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934   -0.4034    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    0.3151    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2380    0.0051    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393   -1.0606    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171   -1.3554    3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667   -1.7873    3.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009   -1.4662    2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728   -3.5466   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4529   -3.3465   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7921   -4.7379    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069   -3.1843    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5770   -2.7748    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9890   -1.0630    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2255   -1.5592    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4538   -0.8114    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1722   -0.4496    2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7625    1.6071    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5438    1.3025    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    0.5237    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    0.2862    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402    2.9541    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498    2.6098    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.2003   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    1.8987    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.5783   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462    0.1835   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.3795   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    2.0967   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    1.3564    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -0.3064   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -0.2318   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.2871   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    2.6122   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854    2.4145   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    1.7925   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    3.1353   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.6780   -4.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    1.6643   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -0.6603   -3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.4297   -4.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.4538   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.8879   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899   -1.8409   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2595    0.6893   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437   -0.8327   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135    1.0743    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -0.1711    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    1.1468    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1721    0.5884    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594   -1.9886    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -2.6193    3.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -2.0335    2.2967 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
M  END


  Mrv1652309062220392D          

 32 32  0  0  1  0            999 V2000
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)32-27(31)25(28)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22,28H2,1H3/t25-/m0/s1

> <INCHI_KEY>
LJTNPQLNSWCSQG-VWLOTQADSA-N

> <FORMULA>
C27H45NO4

> <MOLECULAR_WEIGHT>
447.66

> <EXACT_MASS>
447.334858933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.316228070630316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

> <JCHEM_LOGP>
8.053941849333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505240022515085

> <JCHEM_PKA_STRONGEST_BASIC>
6.974212150677988

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
130.17739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
octadecanoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.343 -26.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.677 -23.870   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      40.010 -27.720   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      46.679 -28.490   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.678 -27.720   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Value	Source
Tyrosyl stearic acid	Generator

Chemical Formula

C₂₇H₄₅NO₄

Average Mass

447.6600 Da

Monoisotopic Mass

447.33486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)32-27(31)25(28)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22,28H2,1H3/t25-/m0/s1

InChI Key

LJTNPQLNSWCSQG-VWLOTQADSA-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
Sideritis pungens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid anhydride
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

67490302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123558527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate (NP0235891)

MOL for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

3D MOL for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

3D SDF for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

3D-SDF for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

PDB for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

3D PDB for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

SMILES for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

INCHI for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

Structure for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)

3D Structure for NP0235891 (octadecanoyl (2s)-2-amino-3-(4-hydroxyphenyl)propanoate)