NP-MRD: Showing NP-Card for Strobilurin P (NP0003294)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 00:32:49 UTC

Updated at

2021-07-15 16:46:03 UTC

NP-MRD ID

NP0003294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Strobilurin P

Provided By

NPAtlas

Description

Strobilurin P is found in Mycena galericulata. It was first documented in 2000 (PMID: 10819302). Based on a literature review very few articles have been published on methyl (2E,3Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (PMID: 34380189) (PMID: 34380176) (PMID: 34380167) (PMID: 34380154).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 65 66  0  0  0  0            999 V2000
   -7.6824    5.6442   -4.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    4.7452   -3.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    5.0759   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    4.2015   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    4.8426   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    6.1878   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    4.4572   -1.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    5.2640   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    2.8668   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    2.5887   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.8120   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.8193   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    0.6653   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.5657   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    1.6122   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.4916    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.2772    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.8329    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.6422   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.0995    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -2.8481    0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -3.2637   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -4.1740    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -2.1807    1.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5456   -2.9763    2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -3.5055    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.2920    1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -4.3032    3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -4.8154    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -4.6405    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -5.6321    4.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.7952    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4605    0.1817    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    5.9789   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5087    5.2021   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    6.6078   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    6.1309   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    6.3118   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    5.0056   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    5.1570    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978    2.5883   -4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259    3.2380   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    1.5320   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    0.8174   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    2.6176   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -0.2115   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.5755   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.3097    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.4745   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -4.2559   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.3233   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -2.4627   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.8944    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -4.5711    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -4.0280    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -2.1634    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -4.4705    4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255   -5.1786    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -3.5818    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -5.0616    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -5.3223    5.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -6.7165    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299   -5.5303    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.4993    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6247    2.9251 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  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  2  3  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 14  1  0  0  0  0
 33 17  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 19 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  6  0  0  0
 28 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
   -7.6824    5.6442   -4.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    4.7452   -3.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    5.0759   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    4.2015   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    4.8426   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    6.1878   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    4.4572   -1.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    5.2640   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    2.8668   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    2.5887   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.8120   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.8193   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    0.6653   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.5657   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    1.6122   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.4916    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.2772    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.8329    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.6422   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.0995    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -2.8481    0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -3.2637   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -4.1740    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -2.1807    1.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5456   -2.9763    2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -3.5055    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.2920    1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -4.3032    3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -4.8154    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -4.6405    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -5.6321    4.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.7952    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.1817    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    5.9789   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5087    5.2021   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    6.6078   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    6.1309   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    6.3118   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    5.0056   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    5.1570    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978    2.5883   -4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259    3.2380   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    1.5320   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    0.8174   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    2.6176   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -0.2115   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.5755   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.3097    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.4745   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -4.2559   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.3233   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -2.4627   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.8944    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -4.5711    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -4.0280    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -2.1634    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -4.4705    4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255   -5.1786    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -3.5818    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -5.0616    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -5.3223    5.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -6.7165    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299   -5.5303    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.4993    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6247    2.9251 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
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 19 14  1  0
 33 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
 28 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
M  END


  Mrv1652306242117463D          

 65 66  0  0  0  0            999 V2000
   -7.6824    5.6442   -4.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    4.7452   -3.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    5.0759   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    4.2015   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    4.8426   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    6.1878   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    4.4572   -1.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    5.2640   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    2.8668   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    2.5887   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.8120   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.8193   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    0.6653   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.5657   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    1.6122   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.4916    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.2772    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.8329    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.6422   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.0995    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -2.8481    0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -3.2637   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -4.1740    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -2.1807    1.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5456   -2.9763    2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -3.5055    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.2920    1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -4.3032    3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -4.8154    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -4.6405    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -5.6321    4.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.7952    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4605    0.1817    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    5.9789   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5087    5.2021   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    6.6078   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    6.1309   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    6.3118   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    5.0056   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    5.1570    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978    2.5883   -4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259    3.2380   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    1.5320   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    0.8174   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    2.6176   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -0.2115   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.5755   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.3097    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.4745   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -4.2559   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.3233   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -2.4627   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.8944    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -4.5711    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -4.0280    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -2.1634    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -4.4705    4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255   -5.1786    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -3.5818    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -5.0616    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -5.3223    5.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -6.7165    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299   -5.5303    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.4993    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6247    2.9251 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  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  2  3  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 14  1  0  0  0  0
 33 17  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 19 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  6  0  0  0
 28 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(OC([H])([H])[H])=C(/C(=O)OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(\[H])C1=C([H])C([H])=C2OC([H])([H])[C@@]([H])(OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C(OC2=C1[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O7/c1-17(2)13-24(27)32-23-16-31-21-12-11-19(14-22(21)33-26(23,4)5)10-8-9-18(3)20(15-29-6)25(28)30-7/h8-15,23H,16H2,1-7H3/b10-8+,18-9-,20-15+/t23-/m1/s1

> <INCHI_KEY>
XHTDTTUHJDIDAP-LVEIGOEWSA-N

> <FORMULA>
C26H32O7

> <MOLECULAR_WEIGHT>
456.535

> <EXACT_MASS>
456.21480337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.498572792396175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,3Z,5E)-6-[(3R)-4,4-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
4.985133974

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.395034453720511

> <JCHEM_POLAR_SURFACE_AREA>
80.29

> <JCHEM_REFRACTIVITY>
127.89229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,3Z,5E)-6-[(3R)-4,4-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
   -7.6824    5.6442   -4.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    4.7452   -3.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    5.0759   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    4.2015   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    4.8426   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    6.1878   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    4.4572   -1.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    5.2640   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    2.8668   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    2.5887   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.8120   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.8193   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    0.6653   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.5657   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    1.6122   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.4916    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.2772    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.8329    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.6422   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.0995    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -2.8481    0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -3.2637   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -4.1740    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -2.1807    1.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5456   -2.9763    2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -3.5055    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.2920    1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -4.3032    3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -4.8154    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -4.6405    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -5.6321    4.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.7952    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.1817    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    5.9789   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5087    5.2021   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    6.6078   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    6.1309   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    6.3118   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    5.0056   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    5.1570    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978    2.5883   -4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259    3.2380   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    1.5320   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    0.8174   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    2.6176   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -0.2115   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.5755   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.3097    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.4745   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -4.2559   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.3233   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -2.4627   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.8944    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -4.5711    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -4.0280    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -2.1634    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -4.4705    4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255   -5.1786    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -3.5818    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -5.0616    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -5.3223    5.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -6.7165    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299   -5.5303    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.4993    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6247    2.9251 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
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 19 14  1  0
 33 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
 28 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.682   5.644  -4.121  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.646   4.745  -3.872  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.545   5.076  -3.150  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.702   4.202  -2.512  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.616   4.843  -1.827  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.530   6.188  -1.957  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.597   4.457  -1.031  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.616   5.264  -0.431  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.168   2.867  -2.537  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.603   2.589  -3.045  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.544   1.812  -2.140  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.209   1.819  -1.607  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.669   0.665  -1.175  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.331   0.566  -0.624  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.466   1.612  -0.557  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.814   1.492   0.009  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.170   0.277   0.495  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.328  -0.833   0.453  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.901  -0.642  -0.110  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.585  -2.099   0.912  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.756  -2.848   0.944  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.056  -3.264  -0.516  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.439  -4.174   1.666  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.932  -2.181   1.517  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.546  -2.976   2.548  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.798  -3.506   2.400  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.424  -3.292   1.345  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.401  -4.303   3.444  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.602  -4.815   3.312  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.443  -4.641   2.123  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.138  -5.632   4.455  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.867  -0.795   2.021  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.461   0.182   1.061  0.00  0.00           O+0
HETATM   34  H   UNK     0      -8.123   5.979  -3.139  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.509   5.202  -4.705  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.314   6.608  -4.575  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.314   6.131  -3.071  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.827   6.312  -0.665  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.588   5.006  -0.823  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.641   5.157   0.676  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.598   2.588  -4.137  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.326   3.238  -2.544  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.878   1.532  -2.751  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.075   0.817  -2.219  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.529   2.618  -1.560  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.307  -0.212  -1.263  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.700   2.575  -0.932  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.497   2.310   0.064  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.586  -1.474  -0.163  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.523  -4.256  -0.545  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.091  -3.323  -1.061  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.693  -2.463  -0.935  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.249  -4.894   1.431  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.521  -4.571   1.185  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.237  -4.028   2.724  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.729  -2.163   0.701  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.821  -4.471   4.361  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.425  -5.179   2.252  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.663  -3.582   1.879  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.919  -5.062   1.215  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.682  -5.322   5.425  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.884  -6.716   4.302  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.230  -5.530   4.558  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.927  -0.499   2.281  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.287  -0.625   2.925  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7   38   39   40                                             
CONECT    9    4   10   11                                                  
CONECT   10    9   41   42   43                                             
CONECT   11    9   12   44                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   47                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14   49                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   50   51   52                                             
CONECT   23   21   53   54   55                                             
CONECT   24   21   25   32   56                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   57                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   58   59   60                                             
CONECT   31   29   61   62   63                                             
CONECT   32   24   33   64   65                                             
CONECT   33   32   17                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   19                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
   -7.6824    5.6442   -4.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    4.7452   -3.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    5.0759   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    4.2015   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    4.8426   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    6.1878   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    4.4572   -1.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    5.2640   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    2.8668   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    2.5887   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.8120   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.8193   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    0.6653   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.5657   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    1.6122   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.4916    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.2772    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.8329    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.6422   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.0995    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -2.8481    0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -3.2637   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -4.1740    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -2.1807    1.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5456   -2.9763    2.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -3.5055    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.2920    1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -4.3032    3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -4.8154    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -4.6405    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -5.6321    4.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.7952    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.1817    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    5.9789   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5087    5.2021   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    6.6078   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    6.1309   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    6.3118   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    5.0056   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    5.1570    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978    2.5883   -4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259    3.2380   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    1.5320   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    0.8174   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    2.6176   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -0.2115   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.5755   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.3097    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.4745   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -4.2559   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.3233   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -2.4627   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.8944    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -4.5711    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -4.0280    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -2.1634    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -4.4705    4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255   -5.1786    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -3.5818    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -5.0616    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -5.3223    5.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -6.7165    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299   -5.5303    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.4993    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6247    2.9251 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
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 19 14  1  0
 33 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
 28 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2E,3Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid	Generator
Strobilurin p	MeSH

Chemical Formula

C₂₆H₃₂O₇

Average Mass

456.5350 Da

Monoisotopic Mass

456.21480 Da

IUPAC Name

methyl (2E,3Z,5E)-6-[(3R)-4,4-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

Traditional Name

methyl (2E,3Z,5E)-6-[(3R)-4,4-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

CAS Registry Number

Not Available

SMILES

CO\C=C(/C(/C)=C\C=C\C1=CC2=C(OCC(OC(=O)C=C(C)C)C(C)(C)O2)C=C1)\C(=O)OC

InChI Identifier

InChI=1S/C26H32O7/c1-17(2)13-24(27)32-23-16-31-21-12-11-19(14-22(21)33-26(23,4)5)10-8-9-18(3)20(15-29-6)25(28)30-7/h8-15,23H,16H2,1-7H3/b10-8+,18-9-,20-15+

InChI Key

XHTDTTUHJDIDAP-LVEIGOEWSA-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
Mycena galericulata	NPAtlas	10819302

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	5.41	ALOGPS
logP	4.99	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.89 m³·mol⁻¹	ChemAxon
Polarizability	52.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015981

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8799043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10623679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hosokawa N, Momose I, Sekizawa R, Naganawa H, Iinuma H, Takeuchi T, Matsui S: New strobilurins O and P from a mushroom. J Antibiot (Tokyo). 2000 Mar;53(3):297-300. doi: 10.7164/antibiotics.53.297. [PubMed:10819302 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]
Atieh MA, Shah M, Abdulkareem M, AlQahtani HA, Alsabeeha NHM: The socket shield technique for immediate implant placement: A systematic review and meta-analysis. J Esthet Restor Dent. 2021 Aug 11. doi: 10.1111/jerd.12812. [PubMed:34380176 ]
Sinha A, Stevens LA, Su F, Pageler NM, Tawfik DS: Measuring Electronic Health Record Use in the Pediatric ICU Using Audit-Logs and Screen Recordings. Appl Clin Inform. 2021 Aug;12(4):737-744. doi: 10.1055/s-0041-1733851. Epub 2021 Aug 11. [PubMed:34380167 ]
Beck MT, Rugel G, Reinfelder J, Kuwert T, Ritt P, Kreissel S, Schlittenbauer T: Quantitative Analysis of Multimodal Skeletal SPECT/CT Reconstructions in Diagnosing Medication-related Osteonecrosis of the Jaw. Nuklearmedizin. 2021 Aug 11. doi: 10.1055/a-1525-7621. [PubMed:34380154 ]

Showing NP-Card for Strobilurin P (NP0003294)

MOL for NP0003294 (Strobilurin P)

3D MOL for NP0003294 (Strobilurin P)

3D SDF for NP0003294 (Strobilurin P)

3D-SDF for NP0003294 (Strobilurin P)

PDB for NP0003294 (Strobilurin P)

3D PDB for NP0003294 (Strobilurin P)

SMILES for NP0003294 (Strobilurin P)

INCHI for NP0003294 (Strobilurin P)

Structure for NP0003294 (Strobilurin P)

3D Structure for NP0003294 (Strobilurin P)