NP-MRD: Showing NP-Card for [1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium (NP0239402)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 22:59:48 UTC

Updated at

2022-09-06 22:59:48 UTC

NP-MRD ID

NP0239402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium

Description

[1-({2-Carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on [1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200592D          

 31 30  0  0  0  0            999 V2000
    0.4717    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.7474    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7586    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    2.3349    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
  2  4  2  0  0  0  0
  4  5  1  4  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  2  0  0  0  0
 10 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
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  1  25   1
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   -8.8437    3.4233    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    3.5395   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3871    4.3442   -1.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    3.0026   -0.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    2.2630   -0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0125    1.7722   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    0.7923   -1.4340 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   -0.7855   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -1.6578   -0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7325   -1.0034    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.2758    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.4963    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -1.9265    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -2.4390    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.4461    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -0.2348    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    0.7656    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144    0.1680    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.2754    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    0.9272    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    0.4095   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    1.5538   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835    0.9290   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760    2.5840   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -3.0145   -0.4404 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4847   -3.3007   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -3.8187   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -3.6176    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    3.1090    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    2.6997    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    4.4454    0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1166    2.3632    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8046    3.9441    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3945    3.8409    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0724    5.0810   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    1.3597   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    2.6507   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    1.1603   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -1.2706   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -0.6504    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.5367   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -2.2660    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.6403    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.8139   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -1.0956   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -2.7348    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -3.3946    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.9605    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -1.1203    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.5081    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.2605    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.7070    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.0569    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.6415    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    0.9765    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -1.0458    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166   -0.7131    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164    1.3189    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    1.7159    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -0.2874   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625   -0.1126    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.9843   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270    0.5295   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365    0.0672   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    1.6234   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770    2.2713    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.6079   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100    2.6442   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -2.7436   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089   -3.2152   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -4.3895   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -4.5065   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -4.4358   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -3.1242   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -4.0652    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -4.5380    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -2.9053    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    4.5640    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
  5 29  1  0
 29 31  1  0
 29 30  2  0
  9 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 21 60  1  0
 21 61  1  0
 20 58  1  0
 20 59  1  0
 19 56  1  0
 19 57  1  0
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 14 46  1  0
 14 47  1  0
 13 44  1  0
 13 45  1  0
 12 42  1  0
 12 43  1  0
  9 41  1  6
  8 39  1  0
  8 40  1  0
  6 37  1  0
  6 38  1  0
  5 36  1  1
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
 31 78  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
M  CHG  1  25   1
M  END


  Mrv1652309072200592D          

 31 30  0  0  0  0            999 V2000
    0.4717    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.7474    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7586    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    2.3349    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
  2  4  2  0  0  0  0
  4  5  1  4  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  2  0  0  0  0
 10 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
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_ID>
NP0239402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC(=O)C(CSCC(N=C(C)O)C(O)=O)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H46N2O4S/c1-19(2)15-13-11-9-7-8-10-12-14-16-23(28)22(26(4,5)6)18-31-17-21(24(29)30)25-20(3)27/h19,21-22H,7-18H2,1-6H3,(H-,25,27,29,30)/p+1

> <INCHI_KEY>
ALZXMLCSQCORED-UHFFFAOYSA-O

> <FORMULA>
C24H47N2O4S

> <MOLECULAR_WEIGHT>
459.71

> <EXACT_MASS>
459.325105596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.372856410134155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium

> <JCHEM_LOGP>
1.5447297881949218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.864417199286777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7774891692089967

> <JCHEM_PKA_STRONGEST_BASIC>
1.0436137403426649

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
141.54250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.881   9.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.214   8.978   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.548   9.748   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.214   7.438   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       6.215   6.668   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.883   5.128   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0       8.883   3.588   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.423   5.128   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.343   5.128   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.548   5.128   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.882   4.358   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.214   4.358   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
[1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium	Generator

Chemical Formula

C₂₄H₄₇N₂O₄S

Average Mass

459.7100 Da

Monoisotopic Mass

459.32511 Da

IUPAC Name

[1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium

Traditional Name

[1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC(=O)C(CSCC(N=C(C)O)C(O)=O)[N+](C)(C)C

InChI Identifier

InChI=1S/C24H46N2O4S/c1-19(2)15-13-11-9-7-8-10-12-14-16-23(28)22(26(4,5)6)18-31-17-21(24(29)30)25-20(3)27/h19,21-22H,7-18H2,1-6H3,(H-,25,27,29,30)/p+1

InChI Key

ALZXMLCSQCORED-UHFFFAOYSA-O

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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Branched fatty acid
Fatty acyl
Fatty acid
Tetraalkylammonium salt
Acetamide
Quaternary ammonium salt
Alpha-aminoketone
Secondary carboxylic acid amide
Ketone
Carboxamide group
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic cation
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	1.54	ChemAxon
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	1.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.96 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	141.54 m³·mol⁻¹	ChemAxon
Polarizability	56.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163192368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium (NP0239402)

MOL for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

3D MOL for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

3D SDF for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

3D-SDF for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

PDB for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

3D PDB for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

SMILES for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

INCHI for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

Structure for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)

3D Structure for NP0239402 ([1-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-14-methyl-3-oxopentadecan-2-yl]trimethylazanium)