NP-MRD: Showing NP-Card for S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine (NP0023498)

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Record Information

Version

2.0

Created at

2021-01-06 08:34:34 UTC

Updated at

2021-07-15 17:41:55 UTC

NP-MRD ID

NP0023498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine

Provided By

NPAtlas

Description

S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine 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. Thus, S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine is considered to be a fatty amide lipid molecule. S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine is found in Cytophaga. Based on a literature review very few articles have been published on S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042108183D          

100 99  0  0  0  0            999 V2000
   10.8937    0.8485   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.3726   -1.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7108   -0.3707   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -0.3593   -2.6190 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1172   -0.2541   -2.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2008   -1.2880   -2.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0139   -1.5867   -0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4839   -0.4744   -0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111   -0.0164   -0.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5997    1.1135    0.3757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4935    0.7241    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    0.7308    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.0799    2.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5038    1.5737    0.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0020    1.7851    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.8893    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.7715    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.8583    1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9702    0.7065   -0.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4640    0.7863   -0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8304    2.1144    0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3260    2.2877    0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0571    2.1898   -0.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5380    2.3853   -0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1427    1.3674    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0298   -0.0429    0.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6995   -0.2718   -1.2315 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1520    0.0447   -1.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7853   -0.2090   -2.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5965   -1.6443   -2.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1529    0.6952   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -0.0730    2.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4080   -1.4939    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.8255    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.5106    2.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -3.9079    2.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9511   -4.7580    3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -4.2514    4.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -6.1206    3.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0935    1.4894   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    1.4857   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    0.6047    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9611   -1.2704   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1544   -0.1310   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -1.3382   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864    0.4945   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1210    0.4109   -3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3601   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703   -0.1771   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.7918   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   -1.2028   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733   -2.2741   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -2.0258   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010   -2.3954   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -0.8749    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    0.3977   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.8282   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    0.4030   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.9835    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4518   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    0.3752    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    0.3720    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.1984    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    1.8326    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.9138    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.5761    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    1.9002    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.2978   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.5083   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    0.6548   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.0690    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    2.9020   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    2.2639    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494    1.5024    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    3.2721    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.1993   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    2.9503   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0420    2.4200   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7236    3.3813    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    1.4391    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2236    1.6197    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791   -0.3945    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467   -0.6866    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6212   -1.3805   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795    0.2377   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750    1.0997   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6172   -0.5862   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8747    0.0161   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4760   -2.3199   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7297   -1.7607   -3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5162   -1.9716   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    0.9985   -4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900    0.2043   -4.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.6276   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    0.2847    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.0915    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.2720    3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -4.2300    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.0689    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -6.5602    2.8252 H   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  2  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
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
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  1 40  1  0  0  0  0
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  2 43  1  1  0  0  0
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  5 49  1  0  0  0  0
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 11 61  1  0  0  0  0
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M  END

     RDKit          3D

100 99  0  0  0  0  0  0  0  0999 V2000
   10.8937    0.8485   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.3726   -1.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7108   -0.3707   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -0.3593   -2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -0.2541   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -1.2880   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.5867   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.4744   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.0164   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    1.1135    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    0.7241    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    0.7308    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.0799    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.5737    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    1.7851    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.8893    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.7715    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.8583    1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9702    0.7065   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.7863   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    2.1144    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1427    1.3674    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1529    0.6952   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8251   -1.8255    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.5106    2.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -3.9079    2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -4.7580    3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -4.2514    4.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -6.1206    3.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7939    1.4857   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    0.6047    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9611   -1.2704   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1544   -0.1310   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -1.3382   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864    0.4945   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1210    0.4109   -3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3601   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703   -0.1771   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.7918   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   -1.2028   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733   -2.2741   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -2.0258   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010   -2.3954   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -0.8749    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    0.3977   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5564    0.3720    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
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 11 12  2  0
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 29 30  1  0
 29 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
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 31 94  1  0
 32 95  1  0
 32 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 39100  1  0
M  END

  Mrv1652307042108183D          

100 99  0  0  0  0            999 V2000
   10.8937    0.8485   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.3726   -1.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7108   -0.3707   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -0.3593   -2.6190 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1172   -0.2541   -2.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2008   -1.2880   -2.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0139   -1.5867   -0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4839   -0.4744   -0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111   -0.0164   -0.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5997    1.1135    0.3757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4935    0.7241    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    0.7308    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.0799    2.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5038    1.5737    0.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0020    1.7851    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.8893    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.7715    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.8583    1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9702    0.7065   -0.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4640    0.7863   -0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8304    2.1144    0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3260    2.2877    0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0571    2.1898   -0.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5380    2.3853   -0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1427    1.3674    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0298   -0.0429    0.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6995   -0.2718   -1.2315 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1520    0.0447   -1.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7853   -0.2090   -2.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5965   -1.6443   -2.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1529    0.6952   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -0.0730    2.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4080   -1.4939    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.8255    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.5106    2.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -3.9079    2.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9511   -4.7580    3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -4.2514    4.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -6.1206    3.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0935    1.4894   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    1.4857   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    0.6047    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9611   -1.2704   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1544   -0.1310   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -1.3382   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864    0.4945   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1210    0.4109   -3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3601   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703   -0.1771   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.7918   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   -1.2028   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733   -2.2741   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -2.0258   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010   -2.3954   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -0.8749    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    0.3977   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.8282   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    0.4030   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.9835    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4518   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    0.3752    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    0.3720    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.1984    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    1.8326    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.9138    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.5761    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    1.9002    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.2978   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.5083   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    0.6548   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.0690    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    2.9020   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6494    1.5024    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    3.2721    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.1993   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7236    3.3813    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  1  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
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 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 88  1  1  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  0  0  0  0
 36 99  1  0  0  0  0
 39100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H61NO5/c1-28(2)22-18-14-10-6-5-7-13-17-21-25-33(38)39-30(26-31(35)34-27-32(36)37)24-20-16-12-9-8-11-15-19-23-29(3)4/h13,17,28-30H,5-12,14-16,18-27H2,1-4H3,(H,34,35)(H,36,37)/b17-13-/t30-/m0/s1

> <INCHI_KEY>
HFBDKDXMZGXWHQ-RLKQKTHKSA-N

> <FORMULA>
C33H61NO5

> <MOLECULAR_WEIGHT>
551.853

> <EXACT_MASS>
551.454974068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
68.46014717339257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-14-methyl-3-{[(4Z)-13-methyltetradec-4-enoyl]oxy}pentadecanamido]acetic acid

> <ALOGPS_LOGP>
8.49

> <JCHEM_LOGP>
9.719952914333337

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.681259794116247

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6531182191464917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3917460916669513

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
161.40480000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-14-methyl-3-{[(4Z)-13-methyltetradec-4-enoyl]oxy}pentadecanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100 99  0  0  0  0  0  0  0  0999 V2000
   10.8937    0.8485   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.3726   -1.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7108   -0.3707   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -0.3593   -2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -0.2541   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -1.2880   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.5867   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.4744   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.0164   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    1.1135    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    0.7241    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    0.7308    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.0799    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.5737    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    1.7851    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.8893    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.7715    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.8583    1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9702    0.7065   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.7863   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    2.1144    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    2.2877    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    2.1898   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    2.3853   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427    1.3674    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0298   -0.0429    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995   -0.2718   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1520    0.0447   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7853   -0.2090   -2.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5965   -1.6443   -2.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1529    0.6952   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8251   -1.8255    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4757   -3.9079    2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -4.7580    3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0935    1.4894   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    1.4857   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    0.6047    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1544   -0.1310   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -1.3382   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1210    0.4109   -3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3601   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703   -0.1771   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1915   -1.2028   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733   -2.2741   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -2.0258   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010   -2.3954   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -0.8749    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    0.3977   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.8282   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    0.4030   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.9835    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4518   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    0.3752    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    0.3720    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.1984    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    1.8326    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.9138    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.5761    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    1.9002    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9182    0.6548   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6549    2.9503   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0420    2.4200   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7297   -1.7607   -3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2563   -2.2720    3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3694   -4.0689    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  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  2  0
 12 13  1  0
 13 14  1  0
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 15 16  2  0
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 17 18  1  0
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 29 30  1  0
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 36 37  1  0
 37 38  2  0
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  1 40  1  0
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  9 57  1  0
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 10 60  1  0
 11 61  1  0
 12 62  1  0
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 14 65  1  0
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 18 67  1  1
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 27 84  1  0
 27 85  1  0
 28 86  1  0
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 29 88  1  1
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 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 39100  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.894   0.849  -0.453  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.164  -0.373  -1.270  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.711  -0.371  -1.507  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.563  -0.359  -2.619  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.117  -0.254  -2.827  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.201  -1.288  -2.349  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.014  -1.587  -0.925  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.484  -0.474  -0.065  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.111  -0.016  -0.519  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.600   1.113   0.376  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.494   0.724   1.761  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.404   0.731   2.469  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.020   1.080   2.222  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.504   1.574   0.944  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.002   1.785   1.185  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.661   2.889   1.645  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.154   0.772   0.890  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.251   0.858   1.079  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.970   0.707  -0.223  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.464   0.786  -0.054  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.830   2.114   0.540  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.326   2.288   0.742  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.057   2.190  -0.566  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.538   2.385  -0.341  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.143   1.367   0.567  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.030  -0.043   0.095  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.700  -0.272  -1.232  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.152   0.045  -1.155  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.785  -0.209  -2.526  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.597  -1.644  -2.899  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.153   0.695  -3.540  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.699  -0.073   2.156  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.408  -1.494   1.906  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.825  -1.825   0.852  0.00  0.00           O+0
HETATM   35  N   UNK     0      -1.768  -2.511   2.828  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.476  -3.908   2.577  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.951  -4.758   3.687  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.527  -4.251   4.671  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.764  -6.121   3.648  0.00  0.00           O+0
HETATM   40  H   UNK     0      10.094   1.489  -0.897  0.00  0.00           H+0
HETATM   41  H   UNK     0      11.794   1.486  -0.426  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.665   0.605   0.619  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.961  -1.270  -0.683  0.00  0.00           H+0
HETATM   44  H   UNK     0      13.154  -0.131  -0.512  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.020  -1.338  -1.908  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.886   0.495  -2.164  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.121   0.411  -3.247  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.880  -1.360  -3.095  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.970  -0.177  -3.967  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.806   0.792  -2.512  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.191  -1.203  -2.899  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.573  -2.274  -2.816  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.888  -2.026  -0.464  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.201  -2.395  -0.888  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.419  -0.875   0.979  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.153   0.398  -0.024  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.364  -0.828  -0.542  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.174   0.403  -1.541  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.313   1.984   0.320  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.687   1.452  -0.070  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.413   0.375   2.321  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.556   0.372   3.577  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.331   0.198   2.553  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.707   1.833   3.053  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.517   0.914   0.076  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.907   2.576   0.627  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.414   1.900   1.489  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.730  -0.298  -0.642  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.691   1.508  -0.954  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.918   0.655  -1.076  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.781  -0.069   0.606  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.410   2.902  -0.111  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.376   2.264   1.539  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.649   1.502   1.461  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.472   3.272   1.211  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.861   1.199  -1.032  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.655   2.950  -1.260  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.042   2.420  -1.341  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.724   3.381   0.121  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.656   1.439   1.562  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.224   1.620   0.682  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.979  -0.395   0.035  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.547  -0.687   0.842  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.621  -1.381  -1.433  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.180   0.238  -2.067  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.375   1.100  -0.889  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.617  -0.586  -0.384  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.875   0.016  -2.456  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.476  -2.320  -2.032  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.730  -1.761  -3.568  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.516  -1.972  -3.455  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.932   0.999  -4.281  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.290   0.204  -4.040  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.750   1.628  -3.086  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.182   0.285   3.101  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.786   0.092   2.343  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.256  -2.272   3.716  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.956  -4.230   1.631  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.369  -4.069   2.495  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.391  -6.560   2.825  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4   43                                             
CONECT    3    2   44   45   46                                             
CONECT    4    2    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   61                                                  
CONECT   12   11   13   62                                                  
CONECT   13   12   14   63   64                                             
CONECT   14   13   15   65   66                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   32   67                                             
CONECT   19   18   20   68   69                                             
CONECT   20   19   21   70   71                                             
CONECT   21   20   22   72   73                                             
CONECT   22   21   23   74   75                                             
CONECT   23   22   24   76   77                                             
CONECT   24   23   25   78   79                                             
CONECT   25   24   26   80   81                                             
CONECT   26   25   27   82   83                                             
CONECT   27   26   28   84   85                                             
CONECT   28   27   29   86   87                                             
CONECT   29   28   30   31   88                                             
CONECT   30   29   89   90   91                                             
CONECT   31   29   92   93   94                                             
CONECT   32   18   33   95   96                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   97                                                  
CONECT   36   35   37   98   99                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37  100                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   39                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  198    0
END

RDKit          3D

100 99  0  0  0  0  0  0  0  0999 V2000
   10.8937    0.8485   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.3726   -1.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7108   -0.3707   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -0.3593   -2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -0.2541   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -1.2880   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.5867   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.4744   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.0164   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    1.1135    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    0.7241    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    0.7308    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.0799    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.5737    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    1.7851    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.8893    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.7715    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.8583    1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9702    0.7065   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.7863   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    2.1144    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    2.2877    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    2.1898   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    2.3853   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427    1.3674    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0298   -0.0429    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995   -0.2718   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1520    0.0447   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7853   -0.2090   -2.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5965   -1.6443   -2.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1529    0.6952   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -0.0730    2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -1.4939    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.8255    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.5106    2.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -3.9079    2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -4.7580    3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -4.2514    4.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -6.1206    3.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0935    1.4894   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    1.4857   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    0.6047    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9611   -1.2704   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1544   -0.1310   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -1.3382   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864    0.4945   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1210    0.4109   -3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3601   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703   -0.1771   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.7918   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   -1.2028   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733   -2.2741   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -2.0258   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010   -2.3954   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -0.8749    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    0.3977   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.8282   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    0.4030   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.9835    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4518   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    0.3752    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    0.3720    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.1984    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    1.8326    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.9138    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.5761    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    1.9002    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.2978   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.5083   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    0.6548   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.0690    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    2.9020   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    2.2639    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494    1.5024    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    3.2721    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.1993   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    2.9503   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0420    2.4200   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7236    3.3813    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    1.4391    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2236    1.6197    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791   -0.3945    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467   -0.6866    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6212   -1.3805   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795    0.2377   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750    1.0997   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6172   -0.5862   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8747    0.0161   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4760   -2.3199   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7297   -1.7607   -3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5162   -1.9716   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    0.9985   -4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900    0.2043   -4.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.6276   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    0.2847    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.0915    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.2720    3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -4.2300    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.0689    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -6.5602    2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 39100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₆₁NO₅

Average Mass

551.8530 Da

Monoisotopic Mass

551.45497 Da

IUPAC Name

2-[(3S)-14-methyl-3-{[(4Z)-13-methyltetradec-4-enoyl]oxy}pentadecanamido]acetic acid

Traditional Name

[(3S)-14-methyl-3-{[(4Z)-13-methyltetradec-4-enoyl]oxy}pentadecanamido]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC[C@@H](CC(=O)NCC(O)=O)OC(=O)CC\C=C/CCCCCCCC(C)C

InChI Identifier

InChI=1S/C33H61NO5/c1-28(2)22-18-14-10-6-5-7-13-17-21-25-33(38)39-30(26-31(35)34-27-32(36)37)24-20-16-12-9-8-11-15-19-23-29(3)4/h13,17,28-30H,5-12,14-16,18-27H2,1-4H3,(H,34,35)(H,36,37)/b17-13-/t30-/m0/s1

InChI Key

HFBDKDXMZGXWHQ-RLKQKTHKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cytophaga	NPAtlas	9268000

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
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	8.49	ALOGPS
logP	9.72	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.7 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	161.4 m³·mol⁻¹	ChemAxon
Polarizability	68.46 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

NPAtlas ID

NPA012094

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine (NP0023498)

MOL for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

3D MOL for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

3D SDF for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

3D-SDF for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

PDB for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

3D PDB for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

SMILES for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

INCHI for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

Structure for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)

3D Structure for NP0023498 (S-(-)-N-[14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl]glycine)