NP-MRD: Showing NP-Card for 2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid (NP0323066)

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Record Information

Version

2.0

Created at

2022-09-12 02:15:36 UTC

Updated at

2022-09-12 02:15:37 UTC

NP-MRD ID

NP0323066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid

Description

[2-Amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]Octan-5-yl]pentadecyl}oxy)propoxy]sulfonic acid belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on [2-amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]Octan-5-yl]pentadecyl}oxy)propoxy]sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204152D          

 45 46  0  0  1  0            999 V2000
   -1.8996  -10.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -9.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -8.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -8.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -8.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -7.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -5.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -3.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2950   -2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5215   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6649   -1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0938   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0938   -2.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228   -1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2372   -1.3313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9517   -0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6497   -2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8247   -0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -3.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6037   -2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  6  0  0  0
 14 45  1  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   11.2706    0.8974   -3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9265    0.3084   -2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1593    0.5012   -1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661    0.0436    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422   -0.5655    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7462    0.2582    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1355   -0.1766    2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -0.0188    3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482    0.5842    3.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684   -0.3244    2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.3083    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9508    2.4835   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0096    1.3801   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604    0.3157   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235    0.6790    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750    1.9422    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7263    1.9615   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8623    1.0722   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7274   -0.2558   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5398   -0.9881   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7162   -0.8997   -2.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3608   -1.7132   -3.4027 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8777   -1.5906   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2150   -0.8345   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4624   -1.4277    0.4905 S   0  0  0  0  0  6  0  0  0  0  0  0
  -14.2155   -2.5383   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0
  2 49  1  0
  2 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  1
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  6
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  1
 43105  1  0
 44106  1  6
M  END


  Mrv1652309122204152D          

 45 46  0  0  1  0            999 V2000
   -1.8996  -10.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -9.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -8.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -8.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -8.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -7.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -5.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -3.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2950   -2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5215   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6649   -1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0938   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0938   -2.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228   -1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2372   -1.3313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9517   -0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6497   -2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8247   -0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -3.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6037   -2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  6  0  0  0
 14 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)\C=C\CCCC[C@H]1OC2(CCCCCCCCCCCCCCCOCC(N)COS(O)(=O)=O)CCC(O)[C@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H61NO10S/c1-2-41-31(36)21-17-13-12-16-20-30-32-29(35)22-24-33(43-30,44-32)23-18-14-10-8-6-4-3-5-7-9-11-15-19-25-40-26-28(34)27-42-45(37,38)39/h17,21,28-30,32,35H,2-16,18-20,22-27,34H2,1H3,(H,37,38,39)/b21-17+/t28?,29?,30-,32-,33?/m1/s1

> <INCHI_KEY>
FZIDSLBFXPDAQT-SCKSNYQXSA-N

> <FORMULA>
C33H61NO10S

> <MOLECULAR_WEIGHT>
663.91

> <EXACT_MASS>
663.401618342

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.77359980393373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxy]sulfonic acid

> <JCHEM_LOGP>
5.902932605036223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.10131537418819

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6414658845997758

> <JCHEM_PKA_STRONGEST_BASIC>
8.783681376643745

> <JCHEM_POLAR_SURFACE_AREA>
163.83999999999997

> <JCHEM_REFRACTIVITY>
174.22050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.546 -18.841   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.498 -17.712   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.952 -16.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.905 -15.111   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.404 -15.454   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.359 -13.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.311 -12.511   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.765 -11.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.718  -9.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.172  -8.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.124  -7.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.578  -5.838   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.551  -4.791   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.436  -3.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.769  -2.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.103  -3.255   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.437  -2.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.770  -3.255   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.104  -2.485   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.438  -3.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.771  -2.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.105  -3.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.439  -2.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.772  -3.255   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.106  -2.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.440  -3.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.773  -2.485   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.107  -3.255   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.441  -2.485   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.774  -3.255   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.108  -2.485   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.442  -3.255   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      24.442  -4.795   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      25.776  -2.485   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.109  -3.255   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      28.443  -2.485   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0      29.777  -1.715   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      29.213  -3.819   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      27.673  -1.151   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.837  -2.388   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.308  -2.841   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.871  -4.275   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.407  -4.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.101  -5.609   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.127  -4.115   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   40   45                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   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   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   14   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   12   45                                                  
CONECT   45   44   14                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Value	Source
[2-Amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxy]sulfonate	Generator
[2-Amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxy]sulphonate	Generator
[2-Amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxy]sulphonic acid	Generator

Chemical Formula

C₃₃H₆₁NO₁₀S

Average Mass

663.9100 Da

Monoisotopic Mass

663.40162 Da

IUPAC Name

[2-amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxy]sulfonic acid

Traditional Name

2-amino-3-({15-[(1R,7R)-7-[(5E)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)\C=C\CCCC[C@H]1OC2(CCCCCCCCCCCCCCCOCC(N)COS(O)(=O)=O)CCC(O)[C@H]1O2

InChI Identifier

InChI=1S/C33H61NO10S/c1-2-41-31(36)21-17-13-12-16-20-30-32-29(35)22-24-33(43-30,44-32)23-18-14-10-8-6-4-3-5-7-9-11-15-19-25-40-26-28(34)27-42-45(37,38)39/h17,21,28-30,32,35H,2-16,18-20,22-27,34H2,1H3,(H,37,38,39)/b21-17+/t28?,29?,30-,32-,33?/m1/s1

InChI Key

FZIDSLBFXPDAQT-SCKSNYQXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Ketal
Oxepane
Fatty acid ester
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Meta-dioxolane
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.9	ChemAxon
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	163.84 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	174.22 m³·mol⁻¹	ChemAxon
Polarizability	77.77 Å³	ChemAxon
Number of Rings	2	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

129696926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid (NP0323066)

MOL for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

3D MOL for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

3D SDF for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

3D-SDF for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

PDB for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

3D PDB for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

SMILES for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

INCHI for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

Structure for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)

3D Structure for NP0323066 (2-amino-3-({15-[(1r,7r)-7-[(5e)-7-ethoxy-7-oxohept-5-en-1-yl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]pentadecyl}oxy)propoxysulfonic acid)