NP-MRD: Showing NP-Card for DKxanthene 586 (NP0006685)

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Record Information

Version

2.0

Created at

2020-12-09 03:38:29 UTC

Updated at

2021-07-15 16:55:30 UTC

NP-MRD ID

NP0006685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DKxanthene 586

Provided By

NPAtlas

Description

3-Hydroxy-2-{[(2E,4E,6E,8E,10E,12E,14E,16E)-1-hydroxy-2,16-dimethyl-17-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. DKxanthene 586 is found in Myxococcus and Myxococcus xanthus. Based on a literature review very few articles have been published on 3-hydroxy-2-{[(2E,4E,6E,8E,10E,12E,14E,16E)-1-hydroxy-2,16-dimethyl-17-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 81 82  0  0  0  0            999 V2000
    7.6176    1.0907    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.9893    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    2.2439   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.7276   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0147   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.4918   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.7347   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    1.2076   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.4045   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.8685   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.0202   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    0.4630   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    0.5964   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.0096    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.0841   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2565   -0.5336    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8476   -1.3237    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407   -0.4026   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8802    0.3327   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6713   -1.0688    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0466   -0.8672    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3914   -2.1085   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5671   -3.0188   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6395   -2.1969   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9932   -0.7189    1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0060   -1.8739    2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3196   -0.3733    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4275   -1.2175    1.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5023    0.6552    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    2.5583   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    2.3179    0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0974    0.9006    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2043    0.5722   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185   -0.7483   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -1.8653   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749   -3.1420   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -4.3601    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028   -5.3429   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -4.6787   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0624   -3.3649   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8375    1.7244   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    2.8012   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5180    4.0823   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    0.1179    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    0.9136    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    1.4795    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.9101   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.0701    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.6577   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.8567    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.3660   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.5717    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    2.0172   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2579    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.5988   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.1188    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    1.1633   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -0.5891    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    0.6702   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3954   -2.2772    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -0.7538    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7000   -1.6146    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5117   -1.6722    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1034    0.0136   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9929   -1.4237   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6260    0.0988    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862   -2.6327    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1188   -1.3585    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4929   -1.6469    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339    3.2259   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    2.7971    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7830   -0.8739   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564   -1.7854    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278   -4.5684    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572   -6.3953   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2326   -5.1869   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306   -2.6540   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    2.9217   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063    4.0986   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555    4.1160    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    4.9630   -0.6716 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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 31  1  0  0  0  0
 40 36  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 24 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 42 78  1  6  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    7.6176    1.0907    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.9893    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    2.2439   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.7276   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0147   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.4918   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.7347   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    1.2076   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.4045   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.8685   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.0202   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    0.4630   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    0.5964   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.0096    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.0841   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2565   -0.5336    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8476   -1.3237    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407   -0.4026   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8802    0.3327   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6713   -1.0688    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0466   -0.8672    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3914   -2.1085   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5671   -3.0188   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6395   -2.1969   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9932   -0.7189    1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0060   -1.8739    2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3196   -0.3733    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4275   -1.2175    1.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5023    0.6552    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    2.5583   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    2.3179    0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0974    0.9006    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2043    0.5722   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185   -0.7483   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -1.8653   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749   -3.1420   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -4.3601    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028   -5.3429   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -4.6787   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0624   -3.3649   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8375    1.7244   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    2.8012   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5180    4.0823   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    0.1179    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    0.9136    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    1.4795    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.9101   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.0701    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.6577   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.8567    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.3660   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.5717    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    2.0172   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2579    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.5988   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.1188    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    1.1633   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -0.5891    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    0.6702   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3954   -2.2772    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -0.7538    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7000   -1.6146    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5117   -1.6722    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1034    0.0136   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9929   -1.4237   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6260    0.0988    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862   -2.6327    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1188   -1.3585    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4929   -1.6469    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339    3.2259   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    2.7971    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7830   -0.8739   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564   -1.7854    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278   -4.5684    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572   -6.3953   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2326   -5.1869   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306   -2.6540   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    2.9217   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063    4.0986   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555    4.1160    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    4.9630   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  2 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 33 41  1  0
 41 42  1  0
 42 43  1  0
 42 31  1  0
 40 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 21 64  1  6
 24 65  1  0
 25 66  1  1
 26 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  1
 34 72  1  0
 35 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  6
 43 79  1  0
 43 80  1  0
 43 81  1  0
M  END


  Mrv1652307012119063D          

 81 82  0  0  0  0            999 V2000
    7.6176    1.0907    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.9893    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    2.2439   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.7276   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0147   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.4918   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.7347   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    1.2076   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.4045   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.8685   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.0202   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    0.4630   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    0.5964   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.0096    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.0841   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2565   -0.5336    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8476   -1.3237    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407   -0.4026   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8802    0.3327   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6713   -1.0688    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0466   -0.8672    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3914   -2.1085   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5671   -3.0188   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6395   -2.1969   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9932   -0.7189    1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0060   -1.8739    2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3196   -0.3733    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4275   -1.2175    1.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5023    0.6552    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    2.5583   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    2.3179    0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0974    0.9006    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2043    0.5722   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185   -0.7483   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -1.8653   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749   -3.1420   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -4.3601    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028   -5.3429   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -4.6787   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0624   -3.3649   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8375    1.7244   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    2.8012   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5180    4.0823   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    0.1179    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    0.9136    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    1.4795    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.9101   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.0701    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.6577   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.8567    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.3660   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.5717    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    2.0172   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2579    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.5988   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.1188    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    1.1633   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -0.5891    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    0.6702   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3954   -2.2772    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -0.7538    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7000   -1.6146    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5117   -1.6722    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1034    0.0136   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9929   -1.4237   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6260    0.0988    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862   -2.6327    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1188   -1.3585    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4929   -1.6469    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339    3.2259   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    2.7971    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7830   -0.8739   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564   -1.7854    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278   -4.5684    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572   -6.3953   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2326   -5.1869   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306   -2.6540   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    2.9217   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063    4.0986   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555    4.1160    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    4.9630   -0.6716 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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 31  1  0  0  0  0
 40 36  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 24 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 42 78  1  6  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])[C@@]1([H])N=C(O[C@]1([H])C([H])([H])[H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])N1[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O6/c1-23(22-27-25(3)43-28(36-27)20-19-26-18-15-21-35-26)16-13-11-9-7-5-4-6-8-10-12-14-17-24(2)32(40)37-29(33(41)42)30(38)31(34)39/h4-22,25,27,29-30,35,38H,1-3H3,(H2,34,39)(H,37,40)(H,41,42)/b6-4+,7-5+,10-8+,11-9+,14-12+,16-13+,20-19+,23-22+,24-17+/t25-,27-,29-,30+/m1/s1

> <INCHI_KEY>
GPQNFPNWHXLGOB-ZRFBTFENSA-N

> <FORMULA>
C33H38N4O6

> <MOLECULAR_WEIGHT>
586.689

> <EXACT_MASS>
586.27913496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
68.61520188206366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-carbamoyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-2,16-dimethyl-17-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
3.224819223614014

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.534073604265028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.901095361170036

> <JCHEM_PKA_STRONGEST_BASIC>
3.2669163214900743

> <JCHEM_POLAR_SURFACE_AREA>
167.09999999999997

> <JCHEM_REFRACTIVITY>
175.64879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-carbamoyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-2,16-dimethyl-17-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    7.6176    1.0907    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.9893    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    2.2439   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.7276   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0147   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.4918   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.7347   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    1.2076   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.4045   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.8685   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.0202   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    0.4630   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    0.5964   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.0096    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.0841   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2565   -0.5336    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8476   -1.3237    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407   -0.4026   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8802    0.3327   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6713   -1.0688    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0466   -0.8672    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3914   -2.1085   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5671   -3.0188   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6395   -2.1969   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9932   -0.7189    1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0060   -1.8739    2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3196   -0.3733    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4275   -1.2175    1.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5023    0.6552    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    2.5583   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    2.3179    0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0974    0.9006    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2043    0.5722   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185   -0.7483   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -1.8653   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749   -3.1420   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -4.3601    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028   -5.3429   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -4.6787   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0624   -3.3649   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8375    1.7244   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    2.8012   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5180    4.0823   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    0.1179    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    0.9136    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    1.4795    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.9101   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.0701    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.6577   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.8567    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.3660   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.5717    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    2.0172   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2579    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.5988   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.1188    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    1.1633   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -0.5891    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    0.6702   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3954   -2.2772    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -0.7538    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7000   -1.6146    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5117   -1.6722    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1034    0.0136   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9929   -1.4237   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6260    0.0988    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862   -2.6327    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1188   -1.3585    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4929   -1.6469    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339    3.2259   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    2.7971    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7830   -0.8739   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564   -1.7854    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278   -4.5684    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572   -6.3953   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2326   -5.1869   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306   -2.6540   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    2.9217   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063    4.0986   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555    4.1160    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    4.9630   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  2 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 33 41  1  0
 41 42  1  0
 42 43  1  0
 42 31  1  0
 40 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 21 64  1  6
 24 65  1  0
 25 66  1  1
 26 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  1
 34 72  1  0
 35 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  6
 43 79  1  0
 43 80  1  0
 43 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.618   1.091   1.287  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.436   1.989   0.113  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.134   2.244  -0.481  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.008   1.728  -0.039  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.730   2.015  -0.672  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.603   1.492  -0.208  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.297   1.735  -0.791  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.200   1.208  -0.294  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.145   1.405  -0.827  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.200   0.869  -0.286  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.568   1.020  -0.770  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.590   0.463  -0.157  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.965   0.596  -0.611  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.933  -0.010   0.065  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.314   0.084  -0.330  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.257  -0.534   0.354  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.848  -1.324   1.534  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.641  -0.403  -0.067  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.880   0.333  -1.077  0.00  0.00           O+0
HETATM   20  N   UNK     0     -11.671  -1.069   0.623  0.00  0.00           N+0
HETATM   21  C   UNK     0     -13.047  -0.867   0.125  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.391  -2.108  -0.642  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.567  -3.019  -0.739  0.00  0.00           O+0
HETATM   24  O   UNK     0     -14.640  -2.197  -1.226  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.993  -0.719   1.279  0.00  0.00           C+0
HETATM   26  O   UNK     0     -14.006  -1.874   2.076  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.320  -0.373   0.771  0.00  0.00           C+0
HETATM   28  N   UNK     0     -16.427  -1.218   1.053  0.00  0.00           N+0
HETATM   29  O   UNK     0     -15.502   0.655   0.089  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.513   2.558  -0.401  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.865   2.318   0.161  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.097   0.901   0.199  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.204   0.572  -0.313  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.819  -0.748  -0.474  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.215  -1.865  -0.054  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.875  -3.142  -0.241  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.371  -4.360   0.144  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.303  -5.343  -0.210  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.341  -4.679  -0.798  0.00  0.00           C+0
HETATM   40  N   UNK     0      13.062  -3.365  -0.806  0.00  0.00           N+0
HETATM   41  O   UNK     0      11.838   1.724  -0.752  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.941   2.801  -0.798  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.518   4.082  -0.275  0.00  0.00           C+0
HETATM   44  H   UNK     0       7.976   0.118   0.891  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.698   0.914   1.857  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.445   1.480   1.951  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.106   2.910  -1.350  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.025   1.070   0.812  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.675   2.658  -1.527  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.676   0.857   0.645  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.220   2.366  -1.657  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.328   0.572   0.586  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.279   2.017  -1.706  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.045   0.258   0.620  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.787   1.599  -1.651  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.347  -0.119   0.728  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.234   1.163  -1.469  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.663  -0.589   0.928  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.566   0.670  -1.201  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.395  -2.277   1.171  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.166  -0.754   2.211  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.700  -1.615   2.175  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.512  -1.672   1.433  0.00  0.00           H+0
HETATM   64  H   UNK     0     -13.103   0.014  -0.535  0.00  0.00           H+0
HETATM   65  H   UNK     0     -14.993  -1.424  -1.757  0.00  0.00           H+0
HETATM   66  H   UNK     0     -13.626   0.099   1.937  0.00  0.00           H+0
HETATM   67  H   UNK     0     -13.786  -2.633   1.468  0.00  0.00           H+0
HETATM   68  H   UNK     0     -17.119  -1.359   0.285  0.00  0.00           H+0
HETATM   69  H   UNK     0     -16.493  -1.647   2.004  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.434   3.226  -1.251  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.989   2.797   1.154  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.783  -0.874  -0.936  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.256  -1.785   0.413  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.428  -4.568   0.636  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.157  -6.395  -0.022  0.00  0.00           H+0
HETATM   76  H   UNK     0      14.233  -5.187  -1.185  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.731  -2.654  -1.216  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.525   2.922  -1.839  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.606   4.099  -0.556  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.456   4.116   0.829  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.982   4.963  -0.672  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   30                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7   50                                                  
CONECT    7    6    8   51                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   59                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   60   61   62                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   63                                                  
CONECT   21   20   22   25   64                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   65                                                       
CONECT   25   21   26   27   66                                             
CONECT   26   25   67                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27   68   69                                                  
CONECT   29   27                                                            
CONECT   30    2   31   70                                                  
CONECT   31   30   32   42   71                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   72                                                  
CONECT   35   34   36   73                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   74                                                  
CONECT   38   37   39   75                                                  
CONECT   39   38   40   76                                                  
CONECT   40   39   36   77                                                  
CONECT   41   33   42                                                       
CONECT   42   41   43   31   78                                             
CONECT   43   42   79   80   81                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   43                                                            
CONECT   81   43                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

RDKit          3D

81 82  0  0  0  0  0  0  0  0999 V2000
    7.6176    1.0907    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.9893    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    2.2439   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.7276   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0147   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.4918   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.7347   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    1.2076   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.4045   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.8685   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.0202   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    0.4630   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    0.5964   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.0096    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.0841   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2565   -0.5336    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8476   -1.3237    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407   -0.4026   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8802    0.3327   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6713   -1.0688    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0466   -0.8672    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3914   -2.1085   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5671   -3.0188   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6395   -2.1969   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9932   -0.7189    1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0060   -1.8739    2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3196   -0.3733    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4275   -1.2175    1.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5023    0.6552    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    2.5583   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    2.3179    0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0974    0.9006    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2043    0.5722   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185   -0.7483   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -1.8653   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749   -3.1420   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -4.3601    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028   -5.3429   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -4.6787   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0624   -3.3649   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8375    1.7244   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    2.8012   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5180    4.0823   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    0.1179    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    0.9136    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    1.4795    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.9101   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.0701    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.6577   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.8567    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.3660   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.5717    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    2.0172   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2579    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.5988   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.1188    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    1.1633   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -0.5891    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    0.6702   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3954   -2.2772    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -0.7538    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7000   -1.6146    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5117   -1.6722    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1034    0.0136   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9929   -1.4237   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6260    0.0988    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862   -2.6327    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1188   -1.3585    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4929   -1.6469    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339    3.2259   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    2.7971    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7830   -0.8739   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564   -1.7854    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278   -4.5684    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572   -6.3953   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2326   -5.1869   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306   -2.6540   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    2.9217   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063    4.0986   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555    4.1160    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    4.9630   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 43 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-2-{[(2E,4E,6E,8E,10E,12E,14E,16E)-1-hydroxy-2,16-dimethyl-17-[(4R,5R)-5-methyl-2-[(e)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	Generator

Chemical Formula

C₃₃H₃₈N₄O₆

Average Mass

586.6890 Da

Monoisotopic Mass

586.27913 Da

IUPAC Name

(2R,3S)-3-carbamoyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-2,16-dimethyl-17-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenamido]-3-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(\C=C\C2=CC=CN2)=N[C@@H]1\C=C(/C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C(/C)C(=O)NC(C(O)C(N)=O)C(O)=O

InChI Identifier

InChI=1S/C33H38N4O6/c1-23(22-27-25(3)43-28(36-27)20-19-26-18-15-21-35-26)16-13-11-9-7-5-4-6-8-10-12-14-17-24(2)32(40)37-29(33(41)42)30(38)31(34)39/h4-22,25,27,29-30,35,38H,1-3H3,(H2,34,39)(H,37,40)(H,41,42)/b6-4+,7-5+,10-8+,11-9+,14-12+,16-13+,20-19+,23-22+,24-17+/t25-,27-,29?,30?/m1/s1

InChI Key

GPQNFPNWHXLGOB-ZRFBTFENSA-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
Myxococcus	NPAtlas	17148609
Myxococcus xanthus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Asparagine and derivatives

Alternative Parents

Substituents

Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Beta-hydroxy acid
Fatty amide
Hydroxy acid
Monosaccharide
N-acyl-amine
Fatty acyl
Substituted pyrrole
Heteroaromatic compound
Oxazoline
Pyrrole
Carboxamide group
Imido ester
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.72	ALOGPS
logP	3.22	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	175.65 m³·mol⁻¹	ChemAxon
Polarizability	68.62 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

NPAtlas ID

NPA014835

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587236

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for DKxanthene 586 (NP0006685)

MOL for NP0006685 (DKxanthene 586)

3D MOL for NP0006685 (DKxanthene 586)

3D SDF for NP0006685 (DKxanthene 586)

3D-SDF for NP0006685 (DKxanthene 586)

PDB for NP0006685 (DKxanthene 586)

3D PDB for NP0006685 (DKxanthene 586)

SMILES for NP0006685 (DKxanthene 586)

INCHI for NP0006685 (DKxanthene 586)

Structure for NP0006685 (DKxanthene 586)

3D Structure for NP0006685 (DKxanthene 586)