NP-MRD: Showing NP-Card for Manumycin A (NP0004836)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 02:14:54 UTC

Updated at

2021-07-15 16:50:18 UTC

NP-MRD ID

NP0004836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Manumycin A

Provided By

NPAtlas

Description

Manumycin A is found in Streptomyces sp. It was first documented in 1963 (PMID: 14208615). Based on a literature review very few articles have been published on (2E,4E,6S)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienimidic acid (PMID: 34200371) (PMID: 33719954) (PMID: 33166494) (PMID: 32344935).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117593D          

 78 80  0  0  0  0            999 V2000
  -12.3376   -0.6729    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9575   -0.8264    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9983   -0.5836   -0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6286   -0.7302   -0.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6363    0.2862   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2280    1.6646   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3166    0.1989   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    0.1052   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.1170    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.0073   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.5802   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.1537   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -0.5944   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -1.2127   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.0618    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.0740    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.1683    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.1432    0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8858    2.4718    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.5751   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.6113    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.1326   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.2302   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463   -0.2052   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    0.0051   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -0.3568   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -0.9540   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    0.0225    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2799   -0.1717    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990   -0.7653   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795   -1.3773   -2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3891   -0.7185   -0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   -0.3853    0.7900 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2995    0.3521    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    1.2413    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3774    2.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3286   -0.8981    2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.8767    2.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0116   -1.0802    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -2.2192    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3270    0.1870    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0709   -0.5329    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5932   -1.6131    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2876   -0.1108    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5690   -1.8729    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159    0.4213   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -1.3110   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701   -0.4863   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3043   -1.7656   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602    0.2569    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0286    1.9518   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743    1.6848   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    2.3754   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    0.2540   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.0880    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -0.8073    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.0793    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.4616    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292   -1.3471   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -0.5239   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -2.1462   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.6142    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.0636    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.8691    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1430   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.0558    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.3142   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.6841    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.6782   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    0.4871    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    0.5373    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358   -1.5870   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691   -1.6289   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714    0.1854   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4322    0.2689    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6121   -1.3373    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.8671    3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3431    3.2029 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 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  2  0  0  0  0
 39 16  1  0  0  0  0
 34 29  1  0  0  0  0
 38 36  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  1  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 28 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  1  0  0  0
 38 78  1  1  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
  -12.3376   -0.6729    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9575   -0.8264    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9983   -0.5836   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6286   -0.7302   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6363    0.2862   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2280    1.6646   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3166    0.1989   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    0.1052   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.1170    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.0073   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.5802   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.1537   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -0.5944   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -1.2127   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.0618    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.0740    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.1683    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.1432    0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8858    2.4718    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.5751   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.6113    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.1326   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.2302   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463   -0.2052   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    0.0051   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -0.3568   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -0.9540   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    0.0225    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2799   -0.1717    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990   -0.7653   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795   -1.3773   -2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3891   -0.7185   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399   -0.3853    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2995    0.3521    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    1.2413    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3774    2.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3286   -0.8981    2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.8767    2.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0116   -1.0802    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -2.2192    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3270    0.1870    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0709   -0.5329    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5932   -1.6131    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2876   -0.1108    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5690   -1.8729    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159    0.4213   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -1.3110   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701   -0.4863   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3043   -1.7656   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602    0.2569    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0286    1.9518   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743    1.6848   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    2.3754   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    0.2540   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.0880    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -0.8073    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.0793    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.4616    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292   -1.3471   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -0.5239   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -2.1462   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.6142    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.0636    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.8691    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1430   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.0558    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.3142   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.6841    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.6782   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    0.4871    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    0.5373    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358   -1.5870   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691   -1.6289   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714    0.1854   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4322    0.2689    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6121   -1.3373    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.8671    3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3431    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 16  1  0
 34 29  1  0
 38 36  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  1
 38 78  1  1
M  END


  Mrv1652307012117593D          

 78 80  0  0  0  0            999 V2000
  -12.3376   -0.6729    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9575   -0.8264    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9983   -0.5836   -0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6286   -0.7302   -0.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6363    0.2862   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2280    1.6646   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3166    0.1989   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    0.1052   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.1170    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.0073   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.5802   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.1537   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -0.5944   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -1.2127   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.0618    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.0740    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.1683    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.1432    0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8858    2.4718    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.5751   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.6113    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.1326   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.2302   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463   -0.2052   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    0.0051   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -0.3568   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -0.9540   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    0.0225    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2799   -0.1717    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990   -0.7653   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795   -1.3773   -2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3891   -0.7185   -0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   -0.3853    0.7900 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2995    0.3521    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    1.2413    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3774    2.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3286   -0.8981    2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.8767    2.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0116   -1.0802    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -2.2192    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3270    0.1870    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0709   -0.5329    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5932   -1.6131    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2876   -0.1108    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5690   -1.8729    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159    0.4213   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -1.3110   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701   -0.4863   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3043   -1.7656   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602    0.2569    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0286    1.9518   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743    1.6848   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    2.3754   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    0.2540   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.0880    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -0.8073    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.0793    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.4616    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292   -1.3471   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -0.5239   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -2.1462   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.6142    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.0636    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.8691    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1430   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.0558    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.3142   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.6841    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.6782   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    0.4871    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    0.5373    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358   -1.5870   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691   -1.6289   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714    0.1854   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4322    0.2689    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6121   -1.3373    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.8671    3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3431    3.2029 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 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  2  0  0  0  0
 39 16  1  0  0  0  0
 34 29  1  0  0  0  0
 38 36  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  1  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 28 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  1  0  0  0
 38 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0004836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]2(O[H])C([H])=C(N([H])C(=O)C(=C(/[H])\C(=C(\[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(=O)[C@@]3([H])O[C@@]23[H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28+,29+,31+/m0/s1

> <INCHI_KEY>
TWWQHCKLTXDWBD-YZRBWWMNSA-N

> <FORMULA>
C31H38N2O7

> <MOLECULAR_WEIGHT>
550.652

> <EXACT_MASS>
550.267901572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.075346870015906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6S)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.0567495700000005

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.579343524836343

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.044298799630926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.674457499998136

> <JCHEM_POLAR_SURFACE_AREA>
145.33

> <JCHEM_REFRACTIVITY>
159.40810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6S)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
  -12.3376   -0.6729    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9575   -0.8264    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9983   -0.5836   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6286   -0.7302   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6363    0.2862   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2280    1.6646   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3166    0.1989   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    0.1052   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.1170    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.0073   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.5802   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.1537   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -0.5944   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -1.2127   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.0618    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.0740    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.1683    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.1432    0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8858    2.4718    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.5751   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.6113    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.1326   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.2302   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463   -0.2052   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    0.0051   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -0.3568   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -0.9540   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    0.0225    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2799   -0.1717    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990   -0.7653   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795   -1.3773   -2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3891   -0.7185   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399   -0.3853    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2995    0.3521    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    1.2413    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3774    2.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3286   -0.8981    2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.8767    2.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0116   -1.0802    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -2.2192    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3270    0.1870    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0709   -0.5329    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5932   -1.6131    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2876   -0.1108    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5690   -1.8729    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159    0.4213   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -1.3110   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701   -0.4863   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3043   -1.7656   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602    0.2569    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0286    1.9518   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743    1.6848   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    2.3754   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    0.2540   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.0880    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -0.8073    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.0793    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.4616    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292   -1.3471   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -0.5239   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -2.1462   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.6142    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.0636    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.8691    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1430   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.0558    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.3142   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.6841    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.6782   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    0.4871    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    0.5373    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358   -1.5870   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691   -1.6289   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714    0.1854   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4322    0.2689    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6121   -1.3373    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.8671    3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3431    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 16  1  0
 34 29  1  0
 38 36  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  1
 38 78  1  1
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     -12.338  -0.673   1.756  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.957  -0.826   1.144  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.998  -0.584  -0.351  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.629  -0.730  -0.987  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.636   0.286  -0.463  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.228   1.665  -0.836  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.317   0.199  -1.092  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.166   0.105  -0.892  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.528   0.117   0.951  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.748  -0.007  -0.638  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.863  -0.580  -1.441  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.334  -1.154  -2.686  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.437  -0.594  -1.090  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.607  -1.213  -1.819  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.946   0.062   0.051  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.630   0.074   0.496  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.156   1.168   0.445  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.519   1.143   0.932  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.886   2.472   1.247  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.507   0.575  -0.052  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.785   0.611   0.303  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.887   0.133  -0.469  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.127   0.230  -0.002  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.346  -0.205  -0.670  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.494   0.005  -0.040  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.820  -0.357  -0.531  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.004  -0.954  -1.611  0.00  0.00           O+0
HETATM   28  N   UNK     0      10.907   0.023   0.306  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.280  -0.172   0.112  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.899  -0.765  -0.872  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.380  -1.377  -2.001  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.389  -0.719  -0.658  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.540  -0.385   0.790  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.300   0.352   1.068  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.114   1.241   1.923  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.619   0.377   2.254  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.329  -0.898   2.027  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.955  -0.877   2.251  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.012  -1.080   1.127  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.260  -2.219   0.682  0.00  0.00           O+0
HETATM   41  H   UNK     0     -12.327   0.187   2.467  0.00  0.00           H+0
HETATM   42  H   UNK     0     -13.071  -0.533   0.940  0.00  0.00           H+0
HETATM   43  H   UNK     0     -12.593  -1.613   2.313  0.00  0.00           H+0
HETATM   44  H   UNK     0     -10.288  -0.111   1.635  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.569  -1.873   1.325  0.00  0.00           H+0
HETATM   46  H   UNK     0     -11.416   0.421  -0.577  0.00  0.00           H+0
HETATM   47  H   UNK     0     -11.673  -1.311  -0.836  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.770  -0.486  -2.084  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.304  -1.766  -0.905  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.660   0.257   0.622  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.029   1.952  -0.146  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.474   1.685  -1.904  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.359   2.375  -0.667  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.459   0.254  -2.308  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.851   1.088   0.991  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.072  -0.807   0.909  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.499  -0.079   1.184  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.364   0.462   0.252  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.429  -1.347  -2.709  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.013  -0.524  -3.532  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.818  -2.146  -2.823  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.652   0.614   0.646  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.284   2.064   0.030  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.377   2.869   0.472  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.263   0.143  -0.996  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.986   1.056   1.306  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.772  -0.314  -1.428  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.179   0.684   1.006  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.405  -0.678  -1.616  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.453   0.487   0.958  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.624   0.537   1.219  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.936  -1.587  -2.814  0.00  0.00           H+0
HETATM   73  H   UNK     0      14.869  -1.629  -0.997  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.771   0.185  -1.234  0.00  0.00           H+0
HETATM   75  H   UNK     0      15.432   0.269   0.953  0.00  0.00           H+0
HETATM   76  H   UNK     0      14.612  -1.337   1.356  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.001   0.867   3.128  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.659  -1.343   3.203  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6    7   50                                             
CONECT    6    5   51   52   53                                             
CONECT    7    5    8   54                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   55   56   57                                             
CONECT   10    8   11   58                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   62                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19   20   36                                             
CONECT   19   18   64                                                       
CONECT   20   18   21   65                                                  
CONECT   21   20   22   66                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   25   69                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   71                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   72                                                       
CONECT   32   30   33   73   74                                             
CONECT   33   32   34   75   76                                             
CONECT   34   33   35   29                                                  
CONECT   35   34                                                            
CONECT   36   18   37   38   77                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   36   78                                             
CONECT   39   38   40   16                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
  -12.3376   -0.6729    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9575   -0.8264    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9983   -0.5836   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6286   -0.7302   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6363    0.2862   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2280    1.6646   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3166    0.1989   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    0.1052   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.1170    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.0073   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.5802   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.1537   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -0.5944   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -1.2127   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.0618    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.0740    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.1683    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.1432    0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8858    2.4718    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.5751   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.6113    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.1326   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.2302   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463   -0.2052   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    0.0051   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -0.3568   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -0.9540   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    0.0225    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2799   -0.1717    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990   -0.7653   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795   -1.3773   -2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3891   -0.7185   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399   -0.3853    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2995    0.3521    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    1.2413    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3774    2.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3286   -0.8981    2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.8767    2.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0116   -1.0802    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -2.2192    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3270    0.1870    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0709   -0.5329    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5932   -1.6131    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2876   -0.1108    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5690   -1.8729    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159    0.4213   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -1.3110   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701   -0.4863   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3043   -1.7656   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602    0.2569    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0286    1.9518   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743    1.6848   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    2.3754   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    0.2540   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.0880    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -0.8073    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.0793    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.4616    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292   -1.3471   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -0.5239   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -2.1462   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.6142    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.0636    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.8691    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1430   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.0558    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.3142   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.6841    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.6782   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    0.4871    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    0.5373    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358   -1.5870   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691   -1.6289   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714    0.1854   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4322    0.2689    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6121   -1.3373    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.8671    3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3431    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 16  1  0
 34 29  1  0
 38 36  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  1
 38 78  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6S)-N-[(1S,5R,6R)-5-Hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienimidate	Generator
Manumycin	MeSH
UCFI-C	MeSH

Chemical Formula

C₃₁H₃₈N₂O₇

Average Mass

550.6520 Da

Monoisotopic Mass

550.26790 Da

IUPAC Name

(2E,6S)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

Traditional Name

(2E,6S)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCC[C@H](C)\C=C(/C)\C=C(/C)C(=O)NC1=C[C@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O

InChI Identifier

InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28+,29+,31+/m0/s1

InChI Key

TWWQHCKLTXDWBD-YZRBWWMNSA-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
Streptomyces sp.	NPAtlas	14208615

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.32	ALOGPS
logP	3.06	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.41 m³·mol⁻¹	ChemAxon
Polarizability	63.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014382

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15923559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

BUZZETTI F, GAEUMANN E, HUETTER R, KELLER-SCHIERLEIN W, NEIPP L, PRELOG V, ZAEHNER H: [METABOLITES OF MICROORGANISMS. 41. MANUMYCIN]. Pharm Acta Helv. 1963 Dec;38:871-4. [PubMed:14208615 ]
Sojka DR, Hasterok S, Vydra N, Toma-Jonik A, Wieczorek A, Gogler-Piglowska A, Scieglinska D: Inhibition of the Heat Shock Protein A (HSPA) Family Potentiates the Anticancer Effects of Manumycin A. Cells. 2021 Jun 7;10(6). pii: cells10061418. doi: 10.3390/cells10061418. [PubMed:34200371 ]
Silva LR, da Silva-Junior EF: Inhibiting the "Undruggable" RAS/Farnesyltransferase (FTase) Cancer Target by Manumycin-related Natural Products. Curr Med Chem. 2021 Mar 15. pii: CMC-EPUB-114887. doi: 10.2174/0929867328666210315123848. [PubMed:33719954 ]
Mofers A, Selvaraju K, Gubat J, D'Arcy P, Linder S: Identification of proteasome inhibitors using analysis of gene expression profiles. Eur J Pharmacol. 2020 Dec 15;889:173709. doi: 10.1016/j.ejphar.2020.173709. Epub 2020 Nov 6. [PubMed:33166494 ]
Hrdy J, Sukenikova L, Petraskova P, Novotna O, Kahoun D, Petricek M, Chronakova A, Petrickova K: Inhibition of Pro-Inflammatory Cytokines by Metabolites of Streptomycetes-A Potential Alternative to Current Anti-Inflammatory Drugs? Microorganisms. 2020 Apr 25;8(5). pii: microorganisms8050621. doi: 10.3390/microorganisms8050621. [PubMed:32344935 ]

Showing NP-Card for Manumycin A (NP0004836)

MOL for NP0004836 (Manumycin A)

3D MOL for NP0004836 (Manumycin A)

3D SDF for NP0004836 (Manumycin A)

3D-SDF for NP0004836 (Manumycin A)

PDB for NP0004836 (Manumycin A)

3D PDB for NP0004836 (Manumycin A)

SMILES for NP0004836 (Manumycin A)

INCHI for NP0004836 (Manumycin A)

Structure for NP0004836 (Manumycin A)

3D Structure for NP0004836 (Manumycin A)