NP-MRD: Showing NP-Card for FR191512 (NP0003612)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 00:48:48 UTC

Updated at

2021-07-15 16:46:53 UTC

NP-MRD ID

NP0003612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR191512

Provided By

NPAtlas

Description

FR191512 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. FR191512 is found in Fungus strain No.17415 and Unknown-fungus sp.. FR191512 was first documented in 2000 (PMID: 11217797). Based on a literature review very few articles have been published on FR191512 (PMID: 11217798).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 92 95  0  0  0  0            999 V2000
    6.6386    1.0845    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.6158    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    1.3919    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695    1.0184    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.8090    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983   -0.1421   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.9469   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -2.0906   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -0.5664   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -1.3282   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -2.3802   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.9130   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.6753   -0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7454   -0.7056   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.2678    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1330   -1.3323    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.8969    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0429    3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.4475    4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.5708    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.1674    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.7082    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.8089    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2407    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.0903   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.6608    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0401   -0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4917   -1.5811   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    0.1408   -1.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4713    0.0029   -2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.5371   -3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.7430   -5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.2713   -6.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -0.4191   -4.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1219   -3.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.4036   -3.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    0.3183   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.0416   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    1.4716   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.3580   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.1329    0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3406    3.1590    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    1.3116    1.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0002    0.4574    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -0.9007    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057   -1.7171    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -3.0728    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -1.2010    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539    0.1224    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6423    0.6189    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.9558    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    2.3231    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330    3.1519    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489    2.7396    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    1.3173    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.0836    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.4140    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    2.3183    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6395    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793   -0.4672   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189   -2.7567   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.5269   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.1908   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.1192   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.0331   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -2.8899    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.0652    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.3372    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1529    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.3238    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.4026    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.8727   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -2.6641    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -1.4935   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.0879    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.0237   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.3862   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.7850   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.2914   -6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5638   -5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    0.7367   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    2.5984    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    3.0212    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    4.1904    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    3.0552    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.9263    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    0.5865    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774   -1.3049    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -3.3809   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0331   -1.8333    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4316    0.0491    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6117    2.5424    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 12 13  1  0  0  0  0
 13 14  1  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  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  9  2  1  0  0  0  0
 23 16  1  0  0  0  0
 37 30  1  0  0  0  0
 51 44  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  3 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  0  0  0  0
  8 61  1  0  0  0  0
 13 62  1  6  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 17 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 22 71  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 36 81  1  0  0  0  0
 41 82  1  6  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 45 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 90  1  0  0  0  0
 50 91  1  0  0  0  0
 54 92  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    6.6386    1.0845    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.6158    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    1.3919    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695    1.0184    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.8090    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983   -0.1421   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.9469   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -2.0906   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -0.5664   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -1.3282   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -2.3802   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.9130   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.6753   -0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7454   -0.7056   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.2678    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.3323    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.8969    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0429    3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.4475    4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.5708    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.1674    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.7082    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.8089    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2407    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.0903   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.6608    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0401   -0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4917   -1.5811   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    0.1408   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    0.0029   -2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.5371   -3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.7430   -5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.2713   -6.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -0.4191   -4.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1219   -3.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.4036   -3.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    0.3183   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.0416   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    1.4716   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.3580   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.1329    0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3406    3.1590    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    1.3116    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002    0.4574    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -0.9007    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057   -1.7171    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -3.0728    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -1.2010    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539    0.1224    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6423    0.6189    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.9558    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    2.3231    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330    3.1519    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489    2.7396    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    1.3173    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.0836    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.4140    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    2.3183    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6395    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793   -0.4672   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189   -2.7567   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.5269   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.1908   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.1192   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.0331   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -2.8899    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.0652    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.3372    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1529    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.3238    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.4026    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.8727   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -2.6641    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -1.4935   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.0879    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.0237   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.3862   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.7850   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.2914   -6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5638   -5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    0.7367   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    2.5984    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    3.0212    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    4.1904    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    3.0552    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.9263    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    0.5865    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774   -1.3049    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -3.3809   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0331   -1.8333    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4316    0.0491    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6117    2.5424    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
  9  2  1  0
 23 16  1  0
 37 30  1  0
 51 44  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  5 59  1  0
  6 60  1  0
  8 61  1  0
 13 62  1  6
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 17 68  1  0
 19 69  1  0
 20 70  1  0
 22 71  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 41 82  1  6
 42 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 47 89  1  0
 48 90  1  0
 50 91  1  0
 54 92  1  0
M  END


  Mrv1652307012117103D          

 92 95  0  0  0  0            999 V2000
    6.6386    1.0845    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.6158    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    1.3919    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695    1.0184    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.8090    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983   -0.1421   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.9469   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -2.0906   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -0.5664   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -1.3282   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -2.3802   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.9130   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.6753   -0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7454   -0.7056   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.2678    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1330   -1.3323    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.8969    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0429    3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.4475    4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.5708    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.1674    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.7082    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.8089    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2407    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.0903   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.6608    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0401   -0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4917   -1.5811   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    0.1408   -1.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4713    0.0029   -2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.5371   -3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.7430   -5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.2713   -6.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -0.4191   -4.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1219   -3.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.4036   -3.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    0.3183   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.0416   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    1.4716   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.3580   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.1329    0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3406    3.1590    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    1.3116    1.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0002    0.4574    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -0.9007    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057   -1.7171    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -3.0728    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -1.2010    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539    0.1224    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6423    0.6189    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.9558    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    2.3231    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330    3.1519    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489    2.7396    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    1.3173    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.0836    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.4140    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    2.3183    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6395    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793   -0.4672   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189   -2.7567   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.5269   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.1908   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.1192   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.0331   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -2.8899    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.0652    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.3372    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1529    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.3238    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.4026    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.8727   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -2.6641    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -1.4935   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.0879    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.0237   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.3862   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.7850   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.2914   -6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5638   -5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    0.7367   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    2.5984    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    3.0212    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    4.1904    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    3.0552    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.9263    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    0.5865    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774   -1.3049    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -3.3809   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0331   -1.8333    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4316    0.0491    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6117    2.5424    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 12 13  1  0  0  0  0
 13 14  1  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  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  9  2  1  0  0  0  0
 23 16  1  0  0  0  0
 37 30  1  0  0  0  0
 51 44  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  3 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  0  0  0  0
  8 61  1  0  0  0  0
 13 62  1  6  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 17 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 22 71  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 36 81  1  0  0  0  0
 41 82  1  6  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 45 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 90  1  0  0  0  0
 50 91  1  0  0  0  0
 54 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)/t17-,18-,19+/m1/s1

> <INCHI_KEY>
HCXQIVLHUHTXGC-UHFFFAOYSA-N

> <FORMULA>
C38H38O16

> <MOLECULAR_WEIGHT>
750.706

> <EXACT_MASS>
750.215985144

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27684357933846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
9.615286473

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.186755071090495

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9196393087958317

> <JCHEM_PKA_STRONGEST_BASIC>
-4.002782466016606

> <JCHEM_POLAR_SURFACE_AREA>
278.03999999999996

> <JCHEM_REFRACTIVITY>
191.63770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    6.6386    1.0845    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.6158    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    1.3919    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695    1.0184    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.8090    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983   -0.1421   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.9469   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -2.0906   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -0.5664   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -1.3282   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -2.3802   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.9130   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.6753   -0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7454   -0.7056   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.2678    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.3323    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.8969    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0429    3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.4475    4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.5708    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.1674    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.7082    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.8089    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2407    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.0903   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.6608    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0401   -0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4917   -1.5811   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    0.1408   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    0.0029   -2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.5371   -3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.7430   -5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.2713   -6.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -0.4191   -4.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1219   -3.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.4036   -3.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    0.3183   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.0416   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    1.4716   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.3580   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.1329    0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3406    3.1590    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    1.3116    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002    0.4574    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -0.9007    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057   -1.7171    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -3.0728    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -1.2010    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539    0.1224    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6423    0.6189    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.9558    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    2.3231    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330    3.1519    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489    2.7396    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    1.3173    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.0836    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.4140    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    2.3183    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6395    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793   -0.4672   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189   -2.7567   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.5269   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.1908   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.1192   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.0331   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -2.8899    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.0652    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.3372    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1529    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.3238    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.4026    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.8727   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -2.6641    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -1.4935   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.0879    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.0237   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.3862   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.7850   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.2914   -6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5638   -5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    0.7367   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    2.5984    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    3.0212    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    4.1904    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    3.0552    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.9263    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    0.5865    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774   -1.3049    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -3.3809   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0331   -1.8333    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4316    0.0491    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6117    2.5424    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
  9  2  1  0
 23 16  1  0
 37 30  1  0
 51 44  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  5 59  1  0
  6 60  1  0
  8 61  1  0
 13 62  1  6
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 17 68  1  0
 19 69  1  0
 20 70  1  0
 22 71  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 41 82  1  6
 42 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 47 89  1  0
 48 90  1  0
 50 91  1  0
 54 92  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.639   1.085   0.920  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.010   0.616   0.525  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.096   1.392   0.881  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.370   1.018   0.532  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.457   1.809   0.896  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.498  -0.142  -0.173  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.394  -0.947  -0.545  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.635  -2.091  -1.250  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.111  -0.566  -0.191  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.934  -1.328  -0.574  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.958  -2.380  -1.251  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.657  -0.913  -0.194  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.503  -1.675  -0.615  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.745  -0.706  -1.482  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.732  -2.268   0.518  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.133  -1.332   1.484  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.930  -0.897   2.570  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.510   0.043   3.456  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.324   0.448   4.514  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.253   0.571   3.259  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.456   0.167   2.218  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.201   0.708   2.039  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.887  -0.809   1.299  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.953  -1.241   0.263  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.163  -2.090  -0.617  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.332  -0.661   0.214  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.294  -1.040  -0.769  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.492  -1.581  -0.083  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.516   0.141  -1.657  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.471   0.003  -2.741  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.971  -0.537  -3.955  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.759  -0.743  -5.040  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.291  -1.271  -6.242  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.075  -0.419  -4.959  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.646   0.122  -3.787  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.965   0.404  -3.817  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.790   0.318  -2.689  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.356   1.042  -1.571  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.569   1.472  -1.642  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.762   1.358  -0.383  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.316   2.133   0.656  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.341   3.159   1.117  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.861   1.312   1.801  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.000   0.457   1.484  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.857  -0.901   1.193  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.906  -1.717   0.842  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.729  -3.073   0.555  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.172  -1.201   0.765  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.354   0.122   1.045  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.642   0.619   0.961  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.281   0.956   1.405  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.609   2.323   1.733  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.733   3.152   2.071  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.949   2.740   1.671  0.00  0.00           O+0
HETATM   55  H   UNK     0       6.096   1.317   0.008  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.745   2.084   1.451  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.185   0.414   1.641  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.972   2.318   1.445  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.923   1.640   1.788  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.479  -0.467  -0.465  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.019  -2.757  -1.584  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.871  -2.527  -1.255  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.096  -1.191  -2.241  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.533  -0.119  -2.062  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.261   0.033  -0.845  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.465  -2.890   1.149  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.032  -3.065   0.159  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.917  -1.337   2.690  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.980   1.153   5.162  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.921   1.324   3.970  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.124   1.403   2.681  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.793  -1.873  -1.346  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.308  -2.664   0.187  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.444  -1.494  -0.635  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.585  -1.088   0.925  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.726   1.024  -1.024  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.495   0.386  -2.122  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.931  -0.785  -3.995  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.322  -2.291  -6.349  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.746  -0.564  -5.795  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.657   0.737  -3.280  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.228   2.598   0.125  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.385   3.021   0.572  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.680   4.190   0.880  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.087   3.055   2.196  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.979   1.926   2.713  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.022   0.587   2.115  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.877  -1.305   1.275  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.537  -3.381  -0.378  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.033  -1.833   0.485  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.432   0.049   0.707  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.612   2.542   2.391  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4   58                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   59                                                       
CONECT    6    4    7   60                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   61                                                       
CONECT    9    7   10    2                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   62                                             
CONECT   14   13   63   64   65                                             
CONECT   15   13   16   66   67                                             
CONECT   16   15   17   23                                                  
CONECT   17   16   18   68                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   69                                                       
CONECT   20   18   21   70                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   71                                                       
CONECT   23   21   24   16                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   72                                             
CONECT   28   27   73   74   75                                             
CONECT   29   27   30   76   77                                             
CONECT   30   29   31   37                                                  
CONECT   31   30   32   78                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   79                                                       
CONECT   34   32   35   80                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   81                                                       
CONECT   37   35   38   30                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   82                                             
CONECT   42   41   83   84   85                                             
CONECT   43   41   44   86   87                                             
CONECT   44   43   45   51                                                  
CONECT   45   44   46   88                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   89                                                       
CONECT   48   46   49   90                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   91                                                       
CONECT   51   49   52   44                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   92                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    8                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   45                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   50                                                            
CONECT   92   54                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
    6.6386    1.0845    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.6158    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    1.3919    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695    1.0184    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.8090    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983   -0.1421   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -0.9469   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -2.0906   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -0.5664   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -1.3282   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -2.3802   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.9130   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.6753   -0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7454   -0.7056   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.2678    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.3323    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.8969    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0429    3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.4475    4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.5708    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.1674    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.7082    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.8089    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2407    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.0903   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.6608    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0401   -0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4917   -1.5811   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    0.1408   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    0.0029   -2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.5371   -3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.7430   -5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.2713   -6.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -0.4191   -4.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1219   -3.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.4036   -3.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    0.3183   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.0416   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    1.4716   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.3580   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.1329    0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3406    3.1590    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    1.3116    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002    0.4574    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -0.9007    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057   -1.7171    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -3.0728    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -1.2010    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539    0.1224    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6423    0.6189    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.9558    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    2.3231    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330    3.1519    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489    2.7396    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    1.3173    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.0836    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.4140    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    2.3183    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6395    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793   -0.4672   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189   -2.7567   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.5269   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.1908   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.1192   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.0331   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -2.8899    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.0652    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.3372    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1529    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.3238    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.4026    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.8727   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -2.6641    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -1.4935   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.0879    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.0237   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.3862   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.7850   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.2914   -6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5638   -5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    0.7367   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    2.5984    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    3.0212    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    4.1904    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    3.0552    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.9263    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    0.5865    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774   -1.3049    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -3.3809   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0331   -1.8333    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4316    0.0491    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6117    2.5424    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
  9  2  1  0
 23 16  1  0
 37 30  1  0
 51 44  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  5 59  1  0
  6 60  1  0
  8 61  1  0
 13 62  1  6
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 17 68  1  0
 19 69  1  0
 20 70  1  0
 22 71  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 41 82  1  6
 42 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 47 89  1  0
 48 90  1  0
 50 91  1  0
 54 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₃₈O₁₆

Average Mass

750.7060 Da

Monoisotopic Mass

750.21599 Da

IUPAC Name

2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid

Traditional Name

2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CC(CC1=CC(O)=CC(O)=C1C(O)=O)OC(=O)C1=C(O)C=C(O)C=C1CC(C)OC(=O)C1=C(O)C=C(O)C=C1CC(C)OC(=O)C1=C(O)C=C(O)C=C1C

InChI Identifier

InChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)

InChI Key

HCXQIVLHUHTXGC-UHFFFAOYSA-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
Fungus strain No.17415	-	KNApSAcK
Unknown-fungus sp.	NPAtlas	11217797

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	3.96	ALOGPS
logP	9.62	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	278.04 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	191.64 m³·mol⁻¹	ChemAxon
Polarizability	75.28 Å³	ChemAxon
Number of Rings	4	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

NPA012325

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7986463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65912

Good Scents ID

Not Available

References

General References

Nishihara Y, Tsujii E, Takase S, Tsurumi Y, Kino T, Hino M, Yamashita M, Hashimoto S: FR191512, a novel anti-influenza agent isolated from a fungus strain No.17415. I. Taxonomy, fermentation, isolation, physico-chemical properties and structure elucidation. J Antibiot (Tokyo). 2000 Dec;53(12):1333-40. doi: 10.7164/antibiotics.53.1333. [PubMed:11217797 ]
Nishihara Y, Tsujii E, Yamagishi Y, Kino T, Hino M, Yamashita M, Hashimoto S: FR191512, a novel anti-influenza agent isolated from a fungus strain No.17415. II. Biological properties. J Antibiot (Tokyo). 2000 Dec;53(12):1341-5. doi: 10.7164/antibiotics.53.1341. [PubMed:11217798 ]

Showing NP-Card for FR191512 (NP0003612)

MOL for NP0003612 (FR191512)

3D MOL for NP0003612 (FR191512)

3D SDF for NP0003612 (FR191512)

3D-SDF for NP0003612 (FR191512)

PDB for NP0003612 (FR191512)

3D PDB for NP0003612 (FR191512)

SMILES for NP0003612 (FR191512)

INCHI for NP0003612 (FR191512)

Structure for NP0003612 (FR191512)

3D Structure for NP0003612 (FR191512)