NP-MRD: Showing NP-Card for (3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid (NP0293438)

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Record Information

Version

2.0

Created at

2022-09-10 01:26:26 UTC

Updated at

2022-09-10 01:26:26 UTC

NP-MRD ID

NP0293438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid

Description

(3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. (3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid is found in Dickeya zeae. Based on a literature review very few articles have been published on (3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203262D          

 59 58  0  0  1  0            999 V2000
   22.7980   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3704   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3704   12.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7993   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5138   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9427   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6572   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3717   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0862   12.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8006   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3730   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0874   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8019   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.8019   12.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8032   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5177   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   43.5177   12.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2322   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6611   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3756   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0900   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2335   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   49.2335   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.9479   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3769   13.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.0913   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0913   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.8058   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.5203   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   53.5203   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.2348   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.9492   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   54.9492   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.6637   13.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   55.6637   14.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   56.3782   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0926   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3782   12.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 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  1  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  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

163162  0  0  0  0  0  0  0  0999 V2000
   -2.7409   -4.2339   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -2.7776   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.8709   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.4244   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    0.3626   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    1.8465   -0.9819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5147    2.1661   -2.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.4569   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    3.8961   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    4.8055   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    4.6711   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    3.8292   -1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    2.4112   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.0354    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.6612    1.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9099    2.0903    0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    2.3000    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    2.7280    3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    2.3414    4.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    2.7176    5.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    1.9814    5.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.4306    6.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.9031    5.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.4846    6.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1234    0.0834    7.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.5130    5.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.2914    3.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.3140    3.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.0845    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458   -0.0979    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5748    0.3923   -0.6673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1026   -0.5993   -1.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6877    2.1892   -2.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895    1.4302   -3.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604    1.4971   -3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771    0.7395   -5.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.7477   -5.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    0.0256   -6.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.0358   -6.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7599   -0.6493   -8.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.6179   -5.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.0762   -5.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -2.6091   -4.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -3.4418   -5.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -3.7977   -6.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -4.0310   -4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5275   -2.2359   -2.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6830   -4.9041    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353   -5.3098   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -3.6701    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -4.5520   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -4.4870    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -4.8309   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -2.5669   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -2.6809   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -2.0359    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.1518   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.2491   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -0.0887   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.0714   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    0.1675    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    2.2539   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.9371   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.4729   -2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    1.9342   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.2106    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    4.1724   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0171    4.5398   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    4.4287   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    3.9131   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    1.9930   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    1.8052   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.9460    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.3876    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    3.7477    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    1.1383    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.6816   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    1.1927    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    2.8212    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    3.8270    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    2.3106    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.2509    4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    2.8406    5.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    3.8134    5.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    2.5495    6.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    2.2472    4.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102203262D          

 59 58  0  0  1  0            999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](N)CCCCCCC[C@H](N)CCCCCCC[C@H](N)CCCCCCC[C@H](N)CCCCCCC[C@H](O)CCN=C(O)C[C@H](O)C[C@H](O)[C@H](N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H104N6O4/c1-4-5-18-27-41(50)28-19-10-6-11-20-29-42(51)30-21-12-7-13-22-31-43(52)32-23-14-8-15-24-33-44(53)34-25-16-9-17-26-35-45(56)36-37-55-48(59)39-46(57)38-47(58)49(54)40(2)3/h40-47,49,56-58H,4-39,50-54H2,1-3H3,(H,55,59)/t41-,42-,43-,44-,45-,46+,47-,49+/m0/s1

> <INCHI_KEY>
VLJURIPGVYZMCR-ZBVJCSHYSA-N

> <FORMULA>
C49H104N6O4

> <MOLECULAR_WEIGHT>
841.409

> <EXACT_MASS>
840.811905853

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
111.29720497534663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid

> <JCHEM_LOGP>
6.6997536340039385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
14.520678158666538

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.254852310853135

> <JCHEM_PKA_STRONGEST_BASIC>
11.073614932412134

> <JCHEM_POLAR_SURFACE_AREA>
223.38

> <JCHEM_REFRACTIVITY>
252.59170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      42.556  26.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.224  26.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.557  25.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.891  26.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.225  25.340   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      49.225  23.800   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      50.558  26.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.892  25.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      53.226  26.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      54.559  25.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.893  26.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      57.227  25.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      58.560  26.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      59.894  25.340   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      59.894  23.800   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      61.228  26.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      62.562  25.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      63.895  26.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      65.229  25.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      66.563  26.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      67.896  25.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      69.230  26.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      70.564  25.340   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      70.564  23.800   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      71.897  26.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      73.231  25.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      74.565  26.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      75.898  25.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      77.232  26.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      78.566  25.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      79.899  26.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      81.233  25.340   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      81.233  23.800   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      82.567  26.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      83.900  25.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      85.234  26.110   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      86.568  25.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      87.901  26.110   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      89.235  25.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      90.569  26.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      91.902  25.340   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      91.902  23.800   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      93.236  26.110   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      94.570  25.340   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      95.903  26.110   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      97.237  25.340   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      97.237  23.800   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      98.571  26.110   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      99.905  25.340   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      99.905  23.800   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     101.238  26.110   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     102.572  25.340   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     102.572  23.800   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     103.906  26.110   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0     103.906  27.650   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0     105.239  25.340   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     106.573  26.110   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     105.239  23.800   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

View in JSmol

Synonyms

Value	Source
(3R,5S,6R)-6-Amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidate	Generator

Chemical Formula

C₄₉H₁₀₄N₆O₄

Average Mass

841.4090 Da

Monoisotopic Mass

840.81191 Da

IUPAC Name

(3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid

Traditional Name

(3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](N)CCCCCCC[C@H](N)CCCCCCC[C@H](N)CCCCCCC[C@H](N)CCCCCCC[C@H](O)CCN=C(O)C[C@H](O)C[C@H](O)[C@H](N)C(C)C

InChI Identifier

InChI=1S/C49H104N6O4/c1-4-5-18-27-41(50)28-19-10-6-11-20-29-42(51)30-21-12-7-13-22-31-43(52)32-23-14-8-15-24-33-44(53)34-25-16-9-17-26-35-45(56)36-37-55-48(59)39-46(57)38-47(58)49(54)40(2)3/h40-47,49,56-58H,4-39,50-54H2,1-3H3,(H,55,59)/t41-,42-,43-,44-,45-,46+,47-,49+/m0/s1

InChI Key

VLJURIPGVYZMCR-ZBVJCSHYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dickeya zeae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
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	6.7	ChemAxon
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	11.07	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	223.38 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	252.59 m³·mol⁻¹	ChemAxon
Polarizability	111.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163014157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid (NP0293438)

MOL for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

3D MOL for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

3D SDF for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

3D-SDF for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

PDB for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

3D PDB for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

SMILES for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

INCHI for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

Structure for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)

3D Structure for NP0293438 ((3r,5s,6r)-6-amino-3,5-dihydroxy-7-methyl-n-[(3s,11s,19s,27s,35s)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanimidic acid)