NP-MRD: Showing NP-Card for (1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate (NP0291285)

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Record Information

Version

1.0

Created at

2022-09-09 22:18:57 UTC

Updated at

2022-09-09 22:18:57 UTC

NP-MRD ID

NP0291285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

Description

DYSOXYLUMOLIDE C belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. It was first documented in 2022 (PMID: 36115679). Based on a literature review a significant number of articles have been published on DYSOXYLUMOLIDE C (PMID: 36115650) (PMID: 36115671) (PMID: 36115642) (PMID: 36115638) (PMID: 36115559) (PMID: 36115606).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200182D          

 49 54  0  0  1  0            999 V2000
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4696    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7551    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9202    3.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9202    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    3.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357    5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280    5.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6451    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1937    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8971    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096    2.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6611    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 42 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 13 45  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  1  1  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    7.7111    2.1565    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    1.8321    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948    0.3673    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1037   -0.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2909    3.4666   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.8458   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    2.7379   -1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.6153   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.2824   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9089   -0.1023    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.1204    1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.4357    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.7976    1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6288   -2.2880    1.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4719   -2.9801    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.5338   -0.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7799   -3.9276   -0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3220   -4.9157    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -3.9989   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -4.5567   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -4.8211   -2.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -3.8910   -3.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -4.3555   -4.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184   -2.4542   -3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.7009   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -1.8926   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5116   -2.7419    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -0.5037    0.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8235   -0.0084    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    1.4482    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    2.1278    0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0687    2.5787   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    3.4365    1.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0304    4.0360    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    3.9462    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6174    4.2457    0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6167    4.1341    0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7377   -0.7272   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -0.0685   -3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.9950   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 57  1  6
  5 58  1  0
  9 59  1  6
 47 91  1  0
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
 13 60  1  1
 14 61  1  1
 15 62  1  0
 16 63  1  6
 27 72  1  0
 27 73  1  0
 27 74  1  0
 25 71  1  0
 24 70  1  0
 20 68  1  0
 20 69  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  1
 42 87  1  1
 46 88  1  0
 46 89  1  0
 46 90  1  0
 38 86  1  0
 36 85  1  0
 35 84  1  0
M  END


  Mrv1652309102200182D          

 49 54  0  0  1  0            999 V2000
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4696    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7551    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9202    3.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9202    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    3.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357    5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280    5.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6451    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1937    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8971    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096    2.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6611    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 42 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 13 45  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  1  1  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC(C(C)C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@](C)(\C=C/C(=O)OC[C@@]2(C)O)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3/b12-10-/t20-,22?,23-,24?,25-,26+,27-,28-,32-,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
RCYZADKTJDQLRC-DPEZKNQOSA-N

> <FORMULA>
C36H48O13

> <MOLECULAR_WEIGHT>
688.767

> <EXACT_MASS>
688.309491606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.33748741518974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3Z,8S,9S,10R,11S,12S,13R,15S,18R,19S)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

> <JCHEM_LOGP>
3.398808258999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56273967577717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.448770176802249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8726523848840007

> <JCHEM_POLAR_SURFACE_AREA>
191.56

> <JCHEM_REFRACTIVITY>
168.50150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3Z,8S,9S,10R,11S,12S,13R,15S,18R,19S)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.543   4.312   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.210   3.542   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.518   5.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.518   4.249   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.030   5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.748   7.122   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.146   8.610   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.480   9.380   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.279  10.907   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.967   8.981   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.737   7.648   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.762   6.749   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.168   5.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.675   5.702   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      30.445   4.368   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.414   3.224   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.674   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.767   2.604   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   16   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   44                                             
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   33   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   44                                                       
CONECT   44   43   42   31   45                                             
CONECT   45   44   13   28   46                                             
CONECT   46   45                                                            
CONECT   47    9   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₁₃

Average Mass

688.7670 Da

Monoisotopic Mass

688.30949 Da

IUPAC Name

(1R,2R,3Z,8S,9S,10R,11S,12S,13R,15S,18R,19S)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC(C(C)C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@](C)(\C=C/C(=O)OC[C@@]2(C)O)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

InChI Identifier

InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3/b12-10-/t20-,22?,23-,24?,25-,26+,27-,28-,32-,33+,34-,35+,36-/m1/s1

InChI Key

RCYZADKTJDQLRC-DPEZKNQOSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Delta_valerolactone
Fatty acid ester
Dioxepane
Delta valerolactone
1,4-dioxepane
Fatty acyl
Pyran
Oxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.4	ChemAxon
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	191.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.5 m³·mol⁻¹	ChemAxon
Polarizability	69.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9300442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11125316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sharma S, Zaher S, Rodrigues PRS, Davies LC, Edkins S, Strang A, Chakraborty M, Watkins WJ, Andrews R, Parkinson E, Angelopoulos N, Moet L, Shepherd F, Davies KMM, White D, Oram S, Siddall K, Keeping V, Simpson K, Faggian F, Bray M, Bertorelli C, Bell S, Collis RE, McLaren JE, Labeta M, O'Donnell VB, Ghazal P: mSep: investigating physiological and immune-metabolic biomarkers in septic and healthy pregnant women to predict feto-maternal immune health - a prospective observational cohort study protocol. BMJ Open. 2022 Sep 17;12(9):e066382. doi: 10.1136/bmjopen-2022-066382. [PubMed:36115679 ]
Monckton CP, Brougham-Cook A, Underhill GH, Khetani SR: Modulation of human iPSC-derived hepatocyte phenotype via extracellular matrix microarrays. Acta Biomater. 2022 Sep 14. pii: S1742-7061(22)00577-3. doi: 10.1016/j.actbio.2022.09.013. [PubMed:36115650 ]
Wang Y, Xiang Y, Liao O, Wu Y, Li Y, Du Q, Ye J: Short-term outcomes and intermediate-term follow-up of Helicobacter pylori infection treatment for naive patients: a retrospective observational study. BMJ Open. 2022 Sep 17;12(9):e062096. doi: 10.1136/bmjopen-2022-062096. [PubMed:36115671 ]
Li S, Zhao R, Yang Q, Wu M, Ma J, Wei Y, Pang Z, Wu C, Liu Y, Gu Y, Liao M, Sun H: Phylogenetic and pathogenic characterization of current fowl adenoviruses in China. Infect Genet Evol. 2022 Sep 14;105:105366. doi: 10.1016/j.meegid.2022.105366. [PubMed:36115642 ]
Applebaum AJ, Loschiavo M, Morgan K, Mennin DS, Fresco DM, Hoyt MA, Schofield E, O'Toole MS, Cohn J, Jacobs JM: A randomized controlled trial of emotion regulation therapy for cancer caregivers: A mechanism-targeted approach to addressing caregiver distress. Contemp Clin Trials. 2022 Sep 14;122:106923. doi: 10.1016/j.cct.2022.106923. [PubMed:36115638 ]
Brenes-Alvarado A, Soto-Montero J, Farias-da-Silva FF, Benine-Warlet J, Ribeiro AF, Groppo FC, Steiner-Oliveira C: Does potassium iodide help in the microbial reduction of oral microcosm biofilms after photodynamic therapy with methylene blue and red laser? Photodiagnosis Photodyn Ther. 2022 Dec;40:103123. doi: 10.1016/j.pdpdt.2022.103123. Epub 2022 Sep 14. [PubMed:36115559 ]
Loor A, Wang D, Bossier P, Nevejan N: beta-1,3-Glucan/chitin unmasking in the Saccharomyces cerevisiae mutant, Deltamnn9, promotes immune response and resistance of the Pacific oyster (Crassostrea gigas) to Vibrio coralliilyticus infection. Fish Shellfish Immunol. 2022 Dec;131:470-479. doi: 10.1016/j.fsi.2022.09.019. Epub 2022 Sep 15. [PubMed:36115606 ]
Sena C, Ohene-Adjei M, Deng S, Patibandla N, May B, de Ferranti SD, Starc TJ, Thaker VV: Lack of Age-Appropriate Reference Intervals Causing Potentially Missed Alerts in Clinical Reports of Dyslipidemia. J Pediatr. 2023 Jan;252:208-212.e3. doi: 10.1016/j.jpeds.2022.08.017. Epub 2022 Sep 15. [PubMed:36115623 ]
Osterlund N, Vosselman T, Leppert A, Graslund A, Jornvall H, Ilag LL, Marklund EG, Elofsson A, Johansson J, Sahin C, Landreh M: Mass Spectrometry and Machine Learning Reveal Determinants of Client Recognition by Antiamyloid Chaperones. Mol Cell Proteomics. 2022 Oct;21(10):100413. doi: 10.1016/j.mcpro.2022.100413. Epub 2022 Sep 15. [PubMed:36115577 ]
Pham LP, Nguyen MV, Jordal AO, Ronnestad I: Metabolic rates, feed intake, appetite control, and gut transit of clownfish Amphiprion ocellaris exposed to increased temperature and limited feed availability. Comp Biochem Physiol A Mol Integr Physiol. 2022 Dec;274:111318. doi: 10.1016/j.cbpa.2022.111318. Epub 2022 Sep 14. [PubMed:36115553 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate (NP0291285)

MOL for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D MOL for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D SDF for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D-SDF for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

PDB for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D PDB for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

SMILES for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

INCHI for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

Structure for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D Structure for NP0291285 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)