NP-MRD: Showing NP-Card for ({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid (NP0243548)

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Record Information

Version

1.0

Created at

2022-09-07 04:07:09 UTC

Updated at

2022-09-07 04:07:09 UTC

NP-MRD ID

NP0243548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid

Description

2-({1-Hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid 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 2-({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206072D          

 39 38  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   11.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   12.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   12.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    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
  2  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
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 37 39  1  0  0  0  0
M  END

     RDKit          3D

102101  0  0  0  0  0  0  0  0999 V2000
  -12.0627   -1.8907   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2647   -1.6263   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5399    1.5621   -1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0165    0.3605   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    1.4951   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    1.4855    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    0.2493    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -0.0505    0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3365   -1.3104    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -1.3291    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.4758    2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -0.3520    2.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -0.3538    4.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.9017    4.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3793    1.8299    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    1.3786   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    0.2233    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -0.2551   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165    0.8412   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4372   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2064   -0.7003   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3844   -1.1165   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814   -2.2621   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5866   -1.8406    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2536   -2.7795   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0926   -2.2279   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4912   -2.6205   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0730   -0.9440   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7338   -2.5715   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7535   -1.7263    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6145   -0.7722   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1975   -0.0033    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9191   -0.2544   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5391   -0.6348   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3459    1.4894   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    2.4377   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.7091    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    2.3317    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.4183    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.6403    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.1536   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -2.1516    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -1.4847   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -3.2690    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.3772    3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.2519    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.0880    4.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8036    3.2093    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7082    1.0151    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1514    2.2339   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -0.6120    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1046    0.1777   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4979   -1.5734   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -1.4148   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0258   -0.2291   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -3.0611   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264   -2.6238    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727   -1.8838    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031   -0.8809    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9535   -1.9303   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9387   -3.2370   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 39100  1  0
 39101  1  0
 39102  1  0
M  END


  Mrv1652309072206072D          

 39 38  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   11.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   12.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   12.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    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
  2  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
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(CC(O)=NCC(O)=O)OC(=O)CCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H63NO5/c1-28(2)22-18-14-10-6-5-7-12-16-20-24-30(26-31(35)34-27-32(36)37)39-33(38)25-21-17-13-9-8-11-15-19-23-29(3)4/h28-30H,5-27H2,1-4H3,(H,34,35)(H,36,37)

> <INCHI_KEY>
KZAVOMAVDMUBLH-UHFFFAOYSA-N

> <FORMULA>
C33H63NO5

> <MOLECULAR_WEIGHT>
553.869

> <EXACT_MASS>
553.470624133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.56769361226307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid

> <JCHEM_LOGP>
10.783952744230376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.483388626559137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7119942853715644

> <JCHEM_PKA_STRONGEST_BASIC>
1.8022650542208642

> <JCHEM_POLAR_SURFACE_AREA>
96.19

> <JCHEM_REFRACTIVITY>
160.8099

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid

> <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      25.053  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.386  18.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.390  18.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.057  19.084   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      39.723  18.314   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      41.057  20.624   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      42.390  21.394   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.390  22.934   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      41.057  23.704   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.724  23.704   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      43.724  16.004   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      45.058  18.314   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      59.728  14.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Value	Source
2-({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetate	Generator

Chemical Formula

C₃₃H₆₃NO₅

Average Mass

553.8690 Da

Monoisotopic Mass

553.47062 Da

IUPAC Name

2-({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid

Traditional Name

({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(CC(O)=NCC(O)=O)OC(=O)CCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C33H63NO5/c1-28(2)22-18-14-10-6-5-7-12-16-20-24-30(26-31(35)34-27-32(36)37)39-33(38)25-21-17-13-9-8-11-15-19-23-29(3)4/h28-30H,5-27H2,1-4H3,(H,34,35)(H,36,37)

InChI Key

KZAVOMAVDMUBLH-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

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
Fatty acid ester
Fatty acyl
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	10.78	ChemAxon
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	160.81 m³·mol⁻¹	ChemAxon
Polarizability	71.57 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

162976073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid (NP0243548)

MOL for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

3D MOL for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

3D SDF for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

3D-SDF for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

PDB for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

3D PDB for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

SMILES for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

INCHI for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

Structure for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)

3D Structure for NP0243548 (({1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene}amino)acetic acid)