NP-MRD: Showing NP-Card for R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine (NP0018209)

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Record Information

Version

1.0

Created at

2021-01-06 02:49:12 UTC

Updated at

2021-07-15 17:27:35 UTC

NP-MRD ID

NP0018209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine

Provided By

NPAtlas

Description

R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine is found in Aequorivita sp. It was first documented in 2018 (PMID: 29843452). Based on a literature review very few articles have been published on 2-{[(3R)-1-hydroxy-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecylidene]amino}acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107393D          

102101  0  0  0  0            999 V2000
    5.8166    3.0520   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    3.2168   -2.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301    2.2673   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    2.9825   -0.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6923    1.5223   -0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6699    1.2426    0.7993 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1646   -0.0854    1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8138   -1.3356    0.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9552   -1.7722   -0.5927 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6379   -1.9700   -1.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676   -3.0568   -0.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5686   -3.4280   -1.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5526   -2.3172   -1.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2774   -1.8844    0.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419   -0.8059    0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3837    1.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5032   -1.4002    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -2.5565    2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -1.1918    3.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.1890    4.8415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6672   -3.3944    4.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -3.4954    4.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -4.4840    5.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.0790   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.4178   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.6495   -1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.8665   -2.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0161   -0.3126   -1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8919   -0.8334    0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8725   -0.4834    1.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2635   -0.9418    1.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0545   -0.4886   -0.0266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1188    1.0117   -0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9205    1.3967   -1.3486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3147    0.8435   -1.2467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0425    1.3153   -0.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1587    2.8089   -0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9286    3.1951   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9629    3.2708    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    1.9959   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.7246   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    3.3835   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    4.2679   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    2.8471   -3.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.4712   -3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.8064   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    3.6919   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157    3.0661   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    1.4552   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    0.9328   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    1.4601    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.0129    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.0764    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -0.0617    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -2.1685    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -1.3252    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -1.1785   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -2.8415   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -2.2659   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -0.9968   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -2.8934    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -3.9870   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -4.3194   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -3.8184   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.5751   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.4908   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -1.5600    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -2.7364    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.1035   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.0432    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.5131    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -0.2474    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -1.7551    5.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.4435    4.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -4.6327    6.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -1.9511   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -0.5469   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.8053   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -0.3825   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -0.5407    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -1.9597    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.6633    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.8273    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -2.0753    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.6940    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1568   -0.8589    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -0.9894   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    1.4502   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889    1.4467    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    1.0142   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    2.5092   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8969    1.2100   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -0.2625   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    1.0066    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0393    0.8201   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1957    3.3196   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1996    3.2812   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6573    2.3581   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4643    4.1614   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4678    2.3855    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017    3.7490    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7385    3.9912    0.8144 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  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
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 15 24  1  0  0  0  0
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  1 40  1  0  0  0  0
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  1 42  1  0  0  0  0
  2 43  1  1  0  0  0
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  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
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  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
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  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
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M  END

     RDKit          3D

102101  0  0  0  0  0  0  0  0999 V2000
    5.8166    3.0520   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    3.2168   -2.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301    2.2673   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    2.9825   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    1.5223   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699    1.2426    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -0.0854    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.3356    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.7722   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -1.9700   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -3.0568   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -3.4280   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -2.3172   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.8844    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.8059    0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3837    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -1.4002    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -2.5565    2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -1.1918    3.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.1890    4.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -3.3944    4.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -3.4954    4.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -4.4840    5.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.0790   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.4178   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0161   -0.3126   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8725   -0.4834    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -0.9418    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -0.4886   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    1.0117   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205    1.3967   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3147    0.8435   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0425    1.3153   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1587    2.8089   -0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9286    3.1951   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9629    3.2708    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    1.9959   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.7246   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    3.3835   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107393D          

102101  0  0  0  0            999 V2000
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 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
  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
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
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 13 65  1  0  0  0  0
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 14 68  1  0  0  0  0
 15 69  1  6  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 19 72  1  0  0  0  0
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 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 96  1  6  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018209

> <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])([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <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)/t30-/m1/s1

> <INCHI_KEY>
KZAVOMAVDMUBLH-SSEXGKCCSA-N

> <FORMULA>
C33H63NO5

> <MOLECULAR_WEIGHT>
553.869

> <EXACT_MASS>
553.470624133

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
67.80552384104365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R)-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecanamido]acetic acid

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
10.081874571000002

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.71386191976298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6531182191788107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.391745979414231

> <JCHEM_POLAR_SURFACE_AREA>
92.70000000000002

> <JCHEM_REFRACTIVITY>
160.2882

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R)-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102101  0  0  0  0  0  0  0  0999 V2000
    5.8166    3.0520   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    3.2168   -2.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301    2.2673   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    2.9825   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    1.5223   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699    1.2426    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -0.0854    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.3356    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.7722   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -1.9700   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -3.0568   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -3.4280   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -2.3172   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.8844    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.8059    0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3837    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -1.4002    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2947   -1.1918    3.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.1890    4.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7209   -3.4954    4.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -4.4840    5.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.0790   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0161   -0.3126   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6181   -1.1785   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -2.8415   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1358   -0.9968   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -2.8934    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -3.9870   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7786   -3.8184   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.5751   -1.8896 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 16 70  1  0
 16 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 23 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  6
 38 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 39102  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       5.817   3.052  -2.993  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.187   3.217  -2.397  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.130   2.267  -3.088  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.187   2.982  -0.902  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.692   1.522  -0.651  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.670   1.243   0.799  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.165  -0.085   1.180  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.814  -1.336   0.796  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.955  -1.772  -0.593  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.638  -1.970  -1.353  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.868  -3.057  -0.677  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.569  -3.428  -1.278  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.553  -2.317  -1.318  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.277  -1.884   0.096  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.242  -0.806   0.210  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.000  -0.384   1.646  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.503  -1.400   2.543  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.218  -2.557   2.138  0.00  0.00           O+0
HETATM   19  N   UNK     0       0.295  -1.192   3.934  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.208  -2.189   4.841  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.667  -3.394   4.891  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.721  -3.495   4.213  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.343  -4.484   5.709  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.065  -1.079  -0.468  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.577  -0.418  -1.460  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000   0.650  -1.839  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.855  -0.867  -2.083  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.016  -0.313  -1.204  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.892  -0.833   0.171  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.873  -0.483   1.212  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.263  -0.942   1.132  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.054  -0.489  -0.027  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.119   1.012  -0.147  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.920   1.397  -1.349  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.315   0.844  -1.247  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.043   1.315  -0.031  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.159   2.809  -0.051  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.929   3.195  -1.317  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.963   3.271   1.173  0.00  0.00           C+0
HETATM   40  H   UNK     0       5.489   1.996  -3.020  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.057   3.725  -2.543  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.898   3.384  -4.070  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.526   4.268  -2.577  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.702   2.847  -3.873  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.535   1.471  -3.588  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.861   1.806  -2.405  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.545   3.692  -0.379  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.216   3.066  -0.506  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.680   1.455  -1.068  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.455   0.933  -1.154  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.692   1.460   1.238  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.026   2.013   1.336  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.051  -0.076   0.855  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.056  -0.062   2.335  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.349  -2.168   1.428  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.873  -1.325   1.254  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.618  -1.179  -1.211  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.425  -2.841  -0.524  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.917  -2.266  -2.366  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.136  -0.997  -1.356  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.756  -2.893   0.416  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.520  -3.987  -0.741  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.193  -4.319  -0.725  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.779  -3.818  -2.322  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.660  -2.575  -1.890  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.054  -1.491  -1.903  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.265  -1.560   0.514  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.986  -2.736   0.737  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.657   0.104  -0.254  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.011  -0.043   2.021  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.382   0.513   1.626  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.524  -0.247   4.308  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.143  -1.755   5.877  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.276  -2.443   4.663  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.686  -4.633   6.628  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.918  -1.951  -2.004  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.990  -0.547  -3.112  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.790   0.805  -1.137  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.942  -0.383  -1.733  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.866  -0.541   0.617  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.773  -1.960   0.107  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.838   0.663   1.392  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.479  -0.827   2.250  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.236  -2.075   1.097  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.799  -0.694   2.113  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.157  -0.859   0.142  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.797  -0.989  -0.947  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.082   1.450  -0.195  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.589   1.447   0.773  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.388   1.014  -2.252  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.020   2.509  -1.432  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.897   1.210  -2.138  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.369  -0.263  -1.308  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.552   1.007   0.925  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.039   0.820  -0.010  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.196   3.320  -0.003  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.200   3.281  -2.131  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.657   2.358  -1.488  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.464   4.161  -1.112  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.468   2.385   1.611  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.302   3.749   1.891  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.739   3.991   0.814  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   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   67   68                                             
CONECT   15   14   16   24   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   72                                                  
CONECT   20   19   21   73   74                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   75                                                       
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   76   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   34   88   89                                             
CONECT   34   33   35   90   91                                             
CONECT   35   34   36   92   93                                             
CONECT   36   35   37   94   95                                             
CONECT   37   36   38   39   96                                             
CONECT   38   37   97   98   99                                             
CONECT   39   37  100  101  102                                             
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   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   23                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  202    0
END

RDKit          3D

102101  0  0  0  0  0  0  0  0999 V2000
    5.8166    3.0520   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    3.2168   -2.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301    2.2673   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    2.9825   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    1.5223   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699    1.2426    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -0.0854    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.3356    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.7722   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -1.9700   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -3.0568   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -3.4280   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -2.3172   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.8844    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.8059    0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3837    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -1.4002    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -2.5565    2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -1.1918    3.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.1890    4.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -3.3944    4.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -3.4954    4.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -4.4840    5.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.0790   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.4178   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.6495   -1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.8665   -2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.3126   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -0.8334    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -0.4834    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -0.9418    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -0.4886   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    1.0117   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205    1.3967   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3147    0.8435   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0425    1.3153   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1587    2.8089   -0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9286    3.1951   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9629    3.2708    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    1.9959   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.7246   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    3.3835   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    4.2679   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    2.8471   -3.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.4712   -3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.8064   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    3.6919   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157    3.0661   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    1.4552   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    0.9328   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    1.4601    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.0129    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.0764    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -0.0617    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -2.1685    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -1.3252    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -1.1785   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -2.8415   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -2.2659   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -0.9968   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -2.8934    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -3.9870   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -4.3194   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -3.8184   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.5751   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.4908   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -1.5600    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -2.7364    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.1035   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.0432    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(3R)-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-[(3R)-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecanamido]acetic acid

Traditional Name

[(3R)-15-methyl-3-[(12-methyltridecanoyl)oxy]hexadecanamido]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC[C@H](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)/t30-/m1/s1

InChI Key

KZAVOMAVDMUBLH-SSEXGKCCSA-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
Aequorivita sp.	NPAtlas	29843452

Chemical Taxonomy

Classification

Not classified

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	8.39	ALOGPS
logP	10.08	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	29	ChemAxon
Refractivity	160.29 m³·mol⁻¹	ChemAxon
Polarizability	67.81 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

NPA023340

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68003709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chianese G, Esposito FP, Parrot D, Ingham C, de Pascale D, Tasdemir D: Linear Aminolipids with Moderate Antimicrobial Activity from the Antarctic Gram-Negative Bacterium Aequorivita sp. Mar Drugs. 2018 May 28;16(6). pii: md16060187. doi: 10.3390/md16060187. [PubMed:29843452 ]

Showing NP-Card for R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine (NP0018209)

MOL for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

3D MOL for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

3D SDF for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

3D-SDF for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

PDB for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

3D PDB for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

SMILES for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

INCHI for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

Structure for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)

3D Structure for NP0018209 (R-(+)-N-[15-methyl-3-(12-methyltridecanoyloxy)-hexadecanoyl]glycine)